#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:38:31 +0300 (Thu, 05 May 2022) $
#$Revision: 274995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/45/7244523.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_7244523
loop_
_publ_author_name
'Maiti, Debajit'
'Das, Ranajit'
'Prabakar, Tejas'
'Sen, Subhabrata'
_publ_section_title
;
 Blue LED induced solvent-free multicomponent reactions among aryl
 diazoacetates, pyridine derivatives and maleimides: direct eco-friendly
 synthesis of densely functionalized itaconimides
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              3001
_journal_page_last               3008
_journal_paper_doi               10.1039/D1GC03546K
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C26 H25 N3 O6'
_chemical_formula_sum            'C26 H25 N3 O6'
_chemical_formula_weight         475.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-09-17 deposited with the CCDC.	2022-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6825(3)
_cell_length_b                   14.3250(4)
_cell_length_c                   26.5675(6)
_cell_measurement_reflns_used    4934
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      26.397
_cell_measurement_theta_min      2.78
_cell_volume                     4826.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         2.278
_diffrn_source                   X-ray
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.089
_refine_diff_density_max         1.450
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.0034(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.1071
_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)+(0.1491P)²+12.4193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2880
_refine_ls_wR_factor_ref         0.3348
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3233
_reflns_number_total             4921
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1gc03546k2.cif
_cod_data_source_block           mo_MAL_TOL_1_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7244523.cif.
;
_cod_database_code               7244523
_shelx_shelxl_version_number     2017/1
_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
O3 O 0.5896(3) 0.4397(3) 0.35048(13) 0.0584(9) Uani 1 1 d . . . . .
O2 O 0.4252(3) 0.3061(3) 0.46704(14) 0.0753(9) Uani 1 1 d . . . . .
O4 O 0.3819(3) 0.5784(3) 0.46763(13) 0.0626(10) Uani 1 1 d . . . . .
O5 O 0.1663(3) 0.5103(3) 0.49075(14) 0.0641(10) Uani 1 1 d . . . . .
N2 N 0.5052(3) 0.5187(2) 0.41335(13) 0.0425(9) Uani 1 1 d . . . . .
N1 N 0.5595(3) 0.2427(3) 0.42114(15) 0.0539(10) Uani 1 1 d . . . . .
O6 O 0.1458(4) 0.6063(3) 0.42490(16) 0.0842(14) Uani 1 1 d . . . . .
N3 N 0.3773(4) 0.5229(3) 0.30193(16) 0.0643(12) Uani 1 1 d . . . . .
C10 C 0.3357(3) 0.4609(3) 0.40620(15) 0.0400(9) Uani 1 1 d . . . . .
C6 C 0.4025(3) 0.4094(3) 0.36673(15) 0.0402(9) Uani 1 1 d . . . . .
C7 C 0.5102(3) 0.4561(3) 0.37397(15) 0.0410(9) Uani 1 1 d . . . . .
C9 C 0.4053(4) 0.5259(4) 0.4338(2) 0.0625(10) Uani 1 1 d . . . . .
C5 C 0.4626(4) 0.2853(3) 0.42701(15) 0.0444(10) Uani 1 1 d . . . . .
C11 C 0.2310(4) 0.4619(3) 0.41160(16) 0.0443(10) Uani 1 1 d . . . . .
C4 C 0.4148(4) 0.3030(3) 0.37563(15) 0.0427(10) Uani 1 1 d . . . . .
H25 H 0.345439 0.273135 0.373765 0.051 Uiso 1 1 calc R U . . .
C15 C 0.1564(3) 0.3999(3) 0.38475(17) 0.0450(10) Uani 1 1 d . . . . .
C26 C 0.3596(4) 0.4342(4) 0.31450(19) 0.0595(10) Uani 1 1 d . . . . .
C21 C 0.1517(4) 0.3053(3) 0.39611(17) 0.0486(11) Uani 1 1 d . . . . .
H13 H 0.194151 0.280845 0.421396 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5945(6) 0.5731(5) 0.4302(3) 0.0890(15) Uani 1 1 d . . . . .
H00A H 0.570059 0.630185 0.445058 0.134 Uiso 1 1 calc R U . . .
H00B H 0.639048 0.587168 0.401939 0.134 Uiso 1 1 calc R U . . .
H00C H 0.633724 0.538070 0.454613 0.134 Uiso 1 1 calc R U . . .
C12 C 0.1785(4) 0.5361(3) 0.4430(2) 0.0546(12) Uani 1 1 d . . . . .
C18 C 0.0178(4) 0.2815(4) 0.33239(18) 0.0526(11) Uani 1 1 d . . . . .
C3 C 0.4914(4) 0.2528(3) 0.33982(17) 0.0521(11) Uani 1 1 d . . . . .
H00D H 0.457738 0.198912 0.324656 0.063 Uiso 1 1 calc R U . . .
H24 H 0.514376 0.294561 0.313253 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3023(4) 0.3745(4) 0.28479(17) 0.0542(12) Uani 1 1 d . . . . .
H23 H 0.292084 0.312736 0.294433 0.065 Uiso 1 1 calc R U . . .
C20 C 0.0839(4) 0.2478(4) 0.36989(18) 0.0534(12) Uani 1 1 d . . . . .
H14 H 0.082461 0.184426 0.377546 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0903(4) 0.4342(4) 0.3473(2) 0.0593(13) Uani 1 1 d . . . . .
H19 H 0.091232 0.497578 0.339788 0.071 Uiso 1 1 calc R U . . .
C17 C 0.0234(4) 0.3759(4) 0.3212(2) 0.0611(13) Uani 1 1 d . . . . .
H18 H -0.018613 0.400185 0.295679 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5822(4) 0.2235(4) 0.3712(2) 0.0620(14) Uani 1 1 d . . . . .
C23 C 0.2601(4) 0.4077(5) 0.24021(19) 0.0675(15) Uani 1 1 d . . . . .
H22 H 0.220614 0.368429 0.219673 0.081 Uiso 1 1 calc R U . . .
C19 C -0.0582(5) 0.2169(4) 0.3061(2) 0.0673(14) Uani 1 1 d . . . . .
H15 H -0.040524 0.153335 0.313843 0.101 Uiso 1 1 calc R U . . .
H17 H -0.053853 0.226421 0.270387 0.101 Uiso 1 1 calc R U . . .
H16 H -0.128708 0.229752 0.317310 0.101 Uiso 1 1 calc R U . . .
C25 C 0.3363(4) 0.5532(4) 0.25813(18) 0.0595(10) Uani 1 1 d . . . . .
H20 H 0.348831 0.614655 0.248546 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2765(5) 0.4973(5) 0.2267(2) 0.0792(18) Uani 1 1 d . . . . .
H21 H 0.248258 0.520930 0.196999 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6271(6) 0.2196(5) 0.4631(2) 0.0844(19) Uani 1 1 d . . . . .
H26 H 0.619866 0.266227 0.488852 0.127 Uiso 1 1 calc R U . . .
H28 H 0.699037 0.217317 0.452000 0.127 Uiso 1 1 calc R U . . .
H27 H 0.607215 0.159812 0.476477 0.127 Uiso 1 1 calc R U . . .
C13 C 0.1169(5) 0.5805(4) 0.52311(19) 0.0625(10) Uani 1 1 d . . . . .
H9 H 0.132606 0.642415 0.510337 0.075 Uiso 1 1 calc R U . . .
H8 H 0.040966 0.572321 0.522684 0.075 Uiso 1 1 calc R U . . .
C14 C 0.1539(6) 0.5724(6) 0.5723(2) 0.0890(15) Uani 1 1 d . . . . .
H12 H 0.147546 0.508783 0.583219 0.134 Uiso 1 1 calc R U . . .
H10 H 0.113013 0.611920 0.594058 0.134 Uiso 1 1 calc R U . . .
H11 H 0.226546 0.591046 0.573618 0.134 Uiso 1 1 calc R U . . .
O1 O 0.6636(3) 0.1867(3) 0.35715(14) 0.0753(9) Uani 1 1 d . . . . .
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
C12 O5 C13 114.8(4) . . ?
C7 N2 C9 112.9(4) . . ?
C7 N2 C8 123.2(4) . . ?
C9 N2 C8 123.8(4) . . ?
C5 N1 C2 112.4(4) . . ?
C5 N1 C27 122.8(5) . . ?
C2 N1 C27 124.8(5) . . ?
C26 N3 C25 117.3(5) . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 C6 128.8(4) . . ?
C9 C10 C6 108.2(4) . . ?
C26 C6 C7 109.2(4) . . ?
C26 C6 C10 108.1(4) . . ?
C7 C6 C10 101.3(3) . . ?
C26 C6 C4 113.7(4) . . ?
C7 C6 C4 108.7(3) . . ?
C10 C6 C4 115.1(3) . . ?
O3 C7 N2 123.9(4) . . ?
O3 C7 C6 126.4(4) . . ?
N2 C7 C6 109.7(3) . . ?
O4 C9 N2 124.3(5) . . ?
O4 C9 C10 127.9(5) . . ?
N2 C9 C10 107.8(4) . . ?
O2 C5 N1 124.2(4) . . ?
O2 C5 C4 126.6(4) . . ?
N1 C5 C4 109.2(4) . . ?
C10 C11 C15 125.2(4) . . ?
C10 C11 C12 120.5(4) . . ?
C15 C11 C12 114.0(4) . . ?
C5 C4 C3 103.0(4) . . ?
C5 C4 C6 110.1(3) . . ?
C3 C4 C6 115.4(4) . . ?
C21 C15 C16 118.3(4) . . ?
C21 C15 C11 120.5(4) . . ?
C16 C15 C11 121.2(4) . . ?
N3 C26 C22 122.6(5) . . ?
N3 C26 C6 112.8(4) . . ?
C22 C26 C6 124.4(5) . . ?
C20 C21 C15 120.0(4) . . ?
O6 C12 O5 125.4(5) . . ?
O6 C12 C11 121.8(5) . . ?
O5 C12 C11 112.5(4) . . ?
C17 C18 C20 117.6(5) . . ?
C17 C18 C19 122.2(5) . . ?
C20 C18 C19 120.3(5) . . ?
C2 C3 C4 106.0(4) . . ?
C26 C22 C23 118.9(5) . . ?
C21 C20 C18 122.0(5) . . ?
C17 C16 C15 121.2(5) . . ?
C16 C17 C18 121.0(5) . . ?
O1 C2 N1 123.8(5) . . ?
O1 C2 C3 127.5(5) . . ?
N1 C2 C3 108.7(4) . . ?
C24 C23 C22 119.7(5) . . ?
N3 C25 C24 123.1(5) . . ?
C23 C24 C25 118.3(5) . . ?
C14 C13 O5 110.5(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
O3 C7 1.207(5) . ?
O2 C5 1.203(5) . ?
O4 C9 1.208(6) . ?
O5 C12 1.331(6) . ?
O5 C13 1.464(6) . ?
N2 C7 1.380(5) . ?
N2 C9 1.383(6) . ?
N2 C8 1.446(8) . ?
N1 C5 1.380(6) . ?
N1 C2 1.385(7) . ?
N1 C27 1.446(7) . ?
O6 C12 1.189(6) . ?
N3 C26 1.333(7) . ?
N3 C25 1.347(6) . ?
C10 C11 1.335(6) . ?
C10 C9 1.478(7) . ?
C10 C6 1.537(6) . ?
C6 C26 1.532(6) . ?
C6 C7 1.534(6) . ?
C6 C4 1.549(6) . ?
C5 C4 1.515(6) . ?
C11 C15 1.481(6) . ?
C11 C12 1.506(6) . ?
C4 C3 1.538(6) . ?
C15 C21 1.389(6) . ?
C15 C16 1.390(7) . ?
C26 C22 1.372(7) . ?
C21 C20 1.380(7) . ?
C18 C17 1.385(7) . ?
C18 C20 1.389(7) . ?
C18 C19 1.508(7) . ?
C3 C2 1.482(7) . ?
C22 C23 1.384(7) . ?
C16 C17 1.378(7) . ?
C2 O1 1.218(6) . ?
C23 C24 1.349(9) . ?
C25 C24 1.384(8) . ?
C13 C14 1.394(8) . ?
