#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126015.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126015
loop_
_publ_author_name
'Sarkar, Tanumay'
'Talukdar, Kangkan'
'Roy, Subhasish'
'Punniyamurthy, Tharmalingam'
_publ_section_title
;
 Expedient iron-catalyzed stereospecific synthesis of triazines via
 cycloaddition of aziridines with diaziridines.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3381
_journal_page_last               3384
_journal_paper_doi               10.1039/c9cc10089j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C28 H33 N3 O2'
_chemical_formula_sum            'C28 H33 N3 O2'
_chemical_formula_weight         443.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-12-16 deposited with the CCDC.	2020-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                103.548(5)
_cell_angle_beta                 91.180(5)
_cell_angle_gamma                95.599(5)
_cell_formula_units_Z            2
_cell_length_a                   6.1688(8)
_cell_length_b                   10.0037(13)
_cell_length_c                   20.560(3)
_cell_measurement_reflns_used    1863
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.234
_cell_measurement_theta_min      1.020
_cell_volume                     1226.3(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1149
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.234
_diffrn_reflns_theta_max         24.234
_diffrn_reflns_theta_min         1.020
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             476.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.2219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2297
_reflns_number_total             3951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc10089j2.cif
_cod_data_source_block           TS-PR5-2
_cod_depositor_comments
'Adding full bibliography for 7126014--7126015.cif.'
_cod_original_cell_volume        1226.4(3)
_cod_database_code               7126015
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.1828(4) 0.6224(2) 0.84779(12) 0.0414(7) Uani 1 1 d . . . . .
N002 N 0.2221(4) 0.5006(2) 0.87405(12) 0.0428(7) Uani 1 1 d . . . . .
O4 O -0.1037(4) 1.0460(3) 0.68801(13) 0.0678(8) Uani 1 1 d . . . . .
N004 N 0.2251(4) 0.4988(3) 0.73619(12) 0.0442(7) Uani 1 1 d . . . . .
C005 C 0.0176(5) 0.7014(3) 0.75762(15) 0.0397(8) Uani 1 1 d . . . . .
C006 C 0.0748(5) 0.5765(3) 0.78118(15) 0.0418(8) Uani 1 1 d . . . . .
H006 H -0.058590 0.516182 0.783283 0.050 Uiso 1 1 calc R U . . .
C007 C 0.4432(5) 0.3053(3) 0.85674(15) 0.0414(8) Uani 1 1 d . . . . .
C008 C 0.3835(5) 0.4297(3) 0.83310(15) 0.0416(8) Uani 1 1 d . . . . .
H008 H 0.514853 0.493986 0.834270 0.050 Uiso 1 1 calc R U . . .
C009 C -0.0756(5) 0.9300(3) 0.71057(16) 0.0470(8) Uani 1 1 d . . . . .
C00A C 0.2883(5) 0.3829(3) 0.76190(15) 0.0471(8) Uani 1 1 d . . . . .
H00A H 0.395093 0.336820 0.733285 0.056 Uiso 1 1 calc R U . . .
H00B H 0.161451 0.316687 0.760505 0.056 Uiso 1 1 calc R U . . .
C00B C 0.1759(5) 0.8092(3) 0.75780(16) 0.0486(9) Uani 1 1 d . . . . .
H00C H 0.316778 0.804696 0.773524 0.058 Uiso 1 1 calc R U . . .
C00C C 0.2956(5) 0.2296(3) 0.88763(16) 0.0491(9) Uani 1 1 d . . . . .
H00D H 0.159528 0.259905 0.897434 0.059 Uiso 1 1 calc R U . . .
C00D C -0.2363(5) 0.8254(3) 0.71067(17) 0.0521(9) Uani 1 1 d . . . . .
H00E H -0.377010 0.830005 0.694818 0.062 Uiso 1 1 calc R U . . .
C00E C 0.5448(6) 0.0595(3) 0.88966(16) 0.0499(9) Uani 1 1 d . . . . .
C00F C 0.1305(5) 0.9231(4) 0.73533(17) 0.0524(9) Uani 1 1 d . . . . .
H00F H 0.239086 0.995290 0.736896 0.063 Uiso 1 1 calc R U . . .
C00G C -0.1878(5) 0.7124(3) 0.73458(16) 0.0493(9) Uani 1 1 d . . . . .
H00G H -0.298146 0.642232 0.734931 0.059 Uiso 1 1 calc R U . . .
C00H C 0.3001(6) 0.5698(3) 0.94274(16) 0.0543(9) Uani 1 1 d . . . . .
H00H H 0.448429 0.612782 0.943697 0.065 Uiso 1 1 calc R U . . .
H00I H 0.294574 0.504945 0.971289 0.065 Uiso 1 1 calc R U . . .
C00I C 0.6417(5) 0.2558(4) 0.84291(17) 0.0555(9) Uani 1 1 d . . . . .
H00J H 0.744855 0.304737 0.822616 0.067 Uiso 1 1 calc R U . . .
C00J C 0.3470(6) 0.1098(4) 0.90413(17) 0.0549(9) Uani 1 1 d . . . . .
H00K H 0.245506 0.062089 0.925527 0.066 Uiso 1 1 calc R U . . .
C00K C 0.6910(5) 0.1347(4) 0.85854(18) 0.0560(9) Uani 1 1 d . . . . .
H00L H 0.825827 0.103284 0.847854 0.067 Uiso 1 1 calc R U . . .
C00L C 0.1213(6) 0.4453(4) 0.66853(16) 0.0561(9) Uani 1 1 d . . . . .
H00M H 0.065461 0.520909 0.653581 0.067 Uiso 1 1 calc R U . . .
H00N H -0.001404 0.378217 0.670666 0.067 Uiso 1 1 calc R U . . .
O3 O 0.6773(6) 0.1858(4) 0.47439(17) 0.1182(12) Uani 1 1 d . . . . .
C00N C 0.2752(6) 0.3785(4) 0.61837(16) 0.0541(9) Uani 1 1 d . . . . .
C00O C 0.0440(6) 0.6944(4) 0.89846(16) 0.0569(9) Uani 1 1 d . . . . .
H00O H -0.105770 0.652533 0.891164 0.068 Uiso 1 1 calc R U . . .
H00P H 0.048046 0.791256 0.897840 0.068 Uiso 1 1 calc R U . . .
C00P C 0.4518(7) 0.4539(4) 0.60081(19) 0.0693(11) Uani 1 1 d . . . . .
H00Q H 0.478976 0.547580 0.621289 0.083 Uiso 1 1 calc R U . . .
C00Q C 0.5527(7) 0.2565(5) 0.52260(19) 0.0721(12) Uani 1 1 d . . . . .
C00R C 0.1425(6) 0.6777(4) 0.96455(18) 0.0672(11) Uani 1 1 d . . . . .
H00R H 0.218450 0.764245 0.989978 0.081 Uiso 1 1 calc R U . . .
H00S H 0.030722 0.645945 0.991581 0.081 Uiso 1 1 calc R U . . .
C00S C 0.5912(7) 0.3939(5) 0.5532(2) 0.0758(12) Uani 1 1 d . . . . .
H00T H 0.710663 0.446954 0.542051 0.091 Uiso 1 1 calc R U . . .
C00T C 0.6033(7) -0.0708(4) 0.9071(2) 0.0724(11) Uani 1 1 d . . . . .
H00U H 0.472396 -0.127001 0.912164 0.109 Uiso 1 1 calc R U . . .
H00V H 0.689906 -0.047508 0.948251 0.109 Uiso 1 1 calc R U . . .
H00W H 0.684756 -0.120934 0.871906 0.109 Uiso 1 1 calc R U . . .
C00U C 0.2435(7) 0.2391(4) 0.5878(2) 0.0730(11) Uani 1 1 d . . . . .
H8A H 0.126777 0.184854 0.599668 0.088 Uiso 1 1 calc R U . . .
C00V C -0.3107(6) 1.0591(4) 0.6614(2) 0.0833(13) Uani 1 1 d . . . . .
H6A H -0.350885 0.982697 0.623760 0.125 Uiso 1 1 calc R U . . .
H4A H -0.305955 1.144073 0.647127 0.125 Uiso 1 1 calc R U . . .
H2A H -0.416202 1.059392 0.695058 0.125 Uiso 1 1 calc R U . . .
C00W C 0.3802(8) 0.1788(5) 0.5404(2) 0.0866(13) Uani 1 1 d . . . . .
H7A H 0.355135 0.084786 0.520351 0.104 Uiso 1 1 calc R U . . .
C00X C 0.8578(9) 0.2590(7) 0.4523(3) 0.133(2) Uani 1 1 d . . . . .
H5A H 0.807710 0.327695 0.431637 0.200 Uiso 1 1 calc R U . . .
H3A H 0.933200 0.195797 0.420443 0.200 Uiso 1 1 calc R U . . .
H1A H 0.955015 0.303202 0.489915 0.200 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 N001 C00O 113.3(2) . . ?
C006 N001 N002 109.7(2) . . ?
C00O N001 N002 101.5(2) . . ?
C008 N002 C00H 114.6(2) . . ?
C008 N002 N001 107.0(2) . . ?
C00H N002 N001 100.1(2) . . ?
C009 O4 C00V 118.6(3) . . ?
C00A N004 C006 110.4(2) . . ?
C00A N004 C00L 109.2(2) . . ?
C006 N004 C00L 110.3(2) . . ?
C00G C005 C00B 117.4(3) . . ?
C00G C005 C006 122.4(3) . . ?
C00B C005 C006 120.2(3) . . ?
N001 C006 N004 107.9(2) . . ?
N001 C006 C005 109.1(2) . . ?
N004 C006 C005 111.3(2) . . ?
N001 C006 H006 109.5 . . ?
N004 C006 H006 109.5 . . ?
C005 C006 H006 109.5 . . ?
C00I C007 C00C 117.3(3) . . ?
C00I C007 C008 120.6(3) . . ?
C00C C007 C008 121.9(3) . . ?
N002 C008 C007 111.9(2) . . ?
N002 C008 C00A 107.8(2) . . ?
C007 C008 C00A 109.2(2) . . ?
N002 C008 H008 109.3 . . ?
C007 C008 H008 109.3 . . ?
C00A C008 H008 109.3 . . ?
C00D C009 O4 124.8(3) . . ?
C00D C009 C00F 119.6(3) . . ?
O4 C009 C00F 115.6(3) . . ?
N004 C00A C008 112.0(3) . . ?
N004 C00A H00A 109.2 . . ?
C008 C00A H00A 109.2 . . ?
N004 C00A H00B 109.2 . . ?
C008 C00A H00B 109.2 . . ?
H00A C00A H00B 107.9 . . ?
C00F C00B C005 121.7(3) . . ?
C00F C00B H00C 119.1 . . ?
C005 C00B H00C 119.1 . . ?
C00J C00C C007 121.2(3) . . ?
C00J C00C H00D 119.4 . . ?
C007 C00C H00D 119.4 . . ?
C009 C00D C00G 119.6(3) . . ?
C009 C00D H00E 120.2 . . ?
C00G C00D H00E 120.2 . . ?
C00J C00E C00K 117.1(3) . . ?
C00J C00E C00T 122.3(3) . . ?
C00K C00E C00T 120.6(3) . . ?
C009 C00F C00B 119.9(3) . . ?
C009 C00F H00F 120.1 . . ?
C00B C00F H00F 120.1 . . ?
C005 C00G C00D 121.8(3) . . ?
C005 C00G H00G 119.1 . . ?
C00D C00G H00G 119.1 . . ?
N002 C00H C00R 103.5(3) . . ?
N002 C00H H00H 111.1 . . ?
C00R C00H H00H 111.1 . . ?
N002 C00H H00I 111.1 . . ?
C00R C00H H00I 111.1 . . ?
H00H C00H H00I 109.0 . . ?
C007 C00I C00K 121.4(3) . . ?
C007 C00I H00J 119.3 . . ?
C00K C00I H00J 119.3 . . ?
C00E C00J C00C 121.6(3) . . ?
C00E C00J H00K 119.2 . . ?
C00C C00J H00K 119.2 . . ?
C00E C00K C00I 121.5(3) . . ?
C00E C00K H00L 119.2 . . ?
C00I C00K H00L 119.2 . . ?
N004 C00L C00N 112.8(3) . . ?
N004 C00L H00M 109.0 . . ?
C00N C00L H00M 109.0 . . ?
N004 C00L H00N 109.0 . . ?
C00N C00L H00N 109.0 . . ?
H00M C00L H00N 107.8 . . ?
C00Q O3 C00X 118.8(4) . . ?
C00P C00N C00U 117.4(3) . . ?
C00P C00N C00L 121.1(3) . . ?
C00U C00N C00L 121.5(4) . . ?
N001 C00O C00R 104.0(3) . . ?
N001 C00O H00O 111.0 . . ?
C00R C00O H00O 111.0 . . ?
N001 C00O H00P 111.0 . . ?
C00R C00O H00P 111.0 . . ?
H00O C00O H00P 109.0 . . ?
C00N C00P C00S 121.4(4) . . ?
C00N C00P H00Q 119.3 . . ?
C00S C00P H00Q 119.3 . . ?
C00W C00Q C00S 119.7(4) . . ?
C00W C00Q O3 115.0(4) . . ?
C00S C00Q O3 125.3(4) . . ?
C00H C00R C00O 103.6(3) . . ?
C00H C00R H00R 111.0 . . ?
C00O C00R H00R 111.0 . . ?
C00H C00R H00S 111.0 . . ?
C00O C00R H00S 111.0 . . ?
H00R C00R H00S 109.0 . . ?
C00Q C00S C00P 119.8(4) . . ?
C00Q C00S H00T 120.1 . . ?
C00P C00S H00T 120.1 . . ?
C00E C00T H00U 109.5 . . ?
C00E C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
C00E C00T H00W 109.5 . . ?
H00U C00T H00W 109.5 . . ?
H00V C00T H00W 109.5 . . ?
C00W C00U C00N 121.5(4) . . ?
C00W C00U H8A 119.2 . . ?
C00N C00U H8A 119.2 . . ?
O4 C00V H6A 109.5 . . ?
O4 C00V H4A 109.5 . . ?
H6A C00V H4A 109.5 . . ?
O4 C00V H2A 109.5 . . ?
H6A C00V H2A 109.5 . . ?
H4A C00V H2A 109.5 . . ?
C00Q C00W C00U 120.0(4) . . ?
C00Q C00W H7A 120.0 . . ?
C00U C00W H7A 120.0 . . ?
O3 C00X H5A 109.5 . . ?
O3 C00X H3A 109.5 . . ?
H5A C00X H3A 109.5 . . ?
O3 C00X H1A 109.5 . . ?
H5A C00X H1A 109.5 . . ?
H3A C00X H1A 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C006 1.462(4) . ?
N001 C00O 1.464(4) . ?
N001 N002 1.481(3) . ?
N002 C008 1.448(4) . ?
N002 C00H 1.467(4) . ?
O4 C009 1.371(4) . ?
O4 C00V 1.409(4) . ?
N004 C00A 1.463(4) . ?
N004 C006 1.469(4) . ?
N004 C00L 1.476(4) . ?
C005 C00G 1.367(4) . ?
C005 C00B 1.382(4) . ?
C005 C006 1.510(4) . ?
C006 H006 0.9800 . ?
C007 C00I 1.376(4) . ?
C007 C00C 1.386(4) . ?
C007 C008 1.513(4) . ?
C008 C00A 1.516(4) . ?
C008 H008 0.9800 . ?
C009 C00D 1.370(4) . ?
C009 C00F 1.373(4) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00B C00F 1.376(4) . ?
C00B H00C 0.9300 . ?
C00C C00J 1.382(4) . ?
C00C H00D 0.9300 . ?
C00D C00G 1.389(4) . ?
C00D H00E 0.9300 . ?
C00E C00J 1.377(5) . ?
C00E C00K 1.380(4) . ?
C00E C00T 1.504(4) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00H C00R 1.520(5) . ?
C00H H00H 0.9700 . ?
C00H H00I 0.9700 . ?
C00I C00K 1.383(4) . ?
C00I H00J 0.9300 . ?
C00J H00K 0.9300 . ?
C00K H00L 0.9300 . ?
C00L C00N 1.501(5) . ?
C00L H00M 0.9700 . ?
C00L H00N 0.9700 . ?
O3 C00Q 1.372(5) . ?
O3 C00X 1.414(6) . ?
C00N C00P 1.368(5) . ?
C00N C00U 1.381(5) . ?
C00O C00R 1.528(5) . ?
C00O H00O 0.9700 . ?
C00O H00P 0.9700 . ?
C00P C00S 1.385(5) . ?
C00P H00Q 0.9300 . ?
C00Q C00W 1.364(6) . ?
C00Q C00S 1.365(6) . ?
C00R H00R 0.9700 . ?
C00R H00S 0.9700 . ?
C00S H00T 0.9300 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00T H00W 0.9600 . ?
C00U C00W 1.373(6) . ?
C00U H8A 0.9300 . ?
C00V H6A 0.9600 . ?
C00V H4A 0.9600 . ?
C00V H2A 0.9600 . ?
C00W H7A 0.9300 . ?
C00X H5A 0.9600 . ?
C00X H3A 0.9600 . ?
C00X H1A 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351748
