#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060963.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_7060963
loop_
_publ_author_name
'Singh, Vedeshwar Narayan'
'Sharma, Sitaram'
_publ_section_title
;
 The facile and efficient synthesis of novel monocyclic cis-β-lactam
 conjugates with a 1-methyl-1H-imidazole-2-thiol nucleus
;
_journal_issue                   41
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19347
_journal_page_last               19357
_journal_paper_doi               10.1039/D1NJ03566E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C29 H24 N3 O2 Cl S'
_chemical_formula_weight         514.04
_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
;
2021-03-01 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                112.745(10)
_cell_angle_beta                 91.875(10)
_cell_angle_gamma                106.279(9)
_cell_formula_units_Z            2
_cell_length_a                   10.440(3)
_cell_length_b                   11.519(3)
_cell_length_c                   12.207(3)
_cell_measurement_temperature    232(2)
_cell_volume                     1282.9(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      232(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11997
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.383
_exptl_absorpt_coefficient_mu    1.192
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_F_000             660
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.332
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0741
_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+0.1505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3681
_reflns_number_total             4483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03566e2.cif
_cod_data_source_block           mo_NITPATNA6SN8A_0m_a
_cod_depositor_comments
;
Adding full bibliography for 7060962--7060963.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C H Cl N O S'
_cod_original_formula_weight         110.54
_cod_original_formula_units_Z            12
_cod_database_code               7060963
_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
S001 S 0.15067(7) 0.46634(7) 0.67638(7) 0.0240(3) Uani 1 1 d . . . . .
Cl02 Cl 0.41567(10) 0.75423(9) 0.17314(8) 0.0462(3) Uani 1 1 d . . . . .
O003 O 0.0104(2) 0.84398(19) 0.82752(17) 0.0254(5) Uani 1 1 d . . . . .
O004 O -0.0166(2) 0.9367(2) 0.61693(19) 0.0322(6) Uani 1 1 d . . . . .
N005 N 0.0975(3) 0.7757(2) 0.5692(2) 0.0251(6) Uani 1 1 d . . . . .
N006 N 0.3070(3) 0.4290(3) 0.4979(2) 0.0300(7) Uani 1 1 d . . . . .
N007 N 0.2839(3) 0.2834(2) 0.5806(2) 0.0306(7) Uani 1 1 d . . . . .
C008 C 0.2577(3) 0.6350(3) 0.7379(2) 0.0216(7) Uani 1 1 d . . . . .
C009 C -0.0140(3) 0.7757(3) 0.9012(3) 0.0243(7) Uani 1 1 d . . . . .
C00A C 0.2151(3) 0.7283(3) 0.7228(2) 0.0226(7) Uani 1 1 d . . . . .
C00B C 0.3906(3) 0.6701(3) 0.8127(2) 0.0234(7) Uani 1 1 d . . . . .
C00C C 0.1744(3) 0.7738(3) 0.4763(3) 0.0249(7) Uani 1 1 d . . . . .
C00D C -0.0692(3) 0.6386(3) 0.8578(3) 0.0266(7) Uani 1 1 d . . . . .
H00D H -0.089579 0.585469 0.774598 0.032 Uiso 1 1 calc R U . . .
C00E C 0.0850(3) 0.6968(3) 0.6422(2) 0.0232(7) Uani 1 1 d . . . . .
H00E H 0.042941 0.600421 0.593090 0.028 Uiso 1 1 calc R U . . .
C00F C 0.2529(3) 0.3912(3) 0.5793(3) 0.0247(7) Uani 1 1 d . . . . .
C00G C 0.2534(3) 0.8549(3) 0.3287(3) 0.0307(8) Uani 1 1 d . . . . .
H00G H 0.257440 0.913225 0.291318 0.037 Uiso 1 1 calc R U . . .
C00H C 0.4249(3) 0.5828(3) 0.8533(3) 0.0287(7) Uani 1 1 d . . . . .
H00H H 0.361854 0.499107 0.835545 0.034 Uiso 1 1 calc R U . . .
C00I C 0.2460(3) 0.6830(3) 0.4390(3) 0.0265(7) Uani 1 1 d . . . . .
H00I H 0.243430 0.625379 0.476897 0.032 Uiso 1 1 calc R U . . .
C00J C 0.1775(3) 0.8599(3) 0.4204(3) 0.0279(7) Uani 1 1 d . . . . .
H00J H 0.128674 0.920398 0.444822 0.033 Uiso 1 1 calc R U . . .
C00K C -0.0205(3) 0.7659(3) 0.7027(3) 0.0241(7) Uani 1 1 d . . . . .
H00K H -0.114322 0.704168 0.677691 0.029 Uiso 1 1 calc R U . . .
C00L C 0.0185(3) 0.8546(3) 1.0244(3) 0.0273(7) Uani 1 1 d . . . . .
H00L H 0.057759 0.947140 1.052971 0.033 Uiso 1 1 calc R U . . .
C00M C 0.0145(3) 0.8469(3) 0.6267(3) 0.0253(7) Uani 1 1 d . . . . .
C00N C 0.4508(3) 0.8856(3) 0.7902(3) 0.0326(8) Uani 1 1 d . . . . .
H00A H 0.472170 0.864184 0.708490 0.039 Uiso 1 1 calc R U . . .
H00B H 0.505141 0.977612 0.840840 0.039 Uiso 1 1 calc R U . . .
C00O C -0.0936(3) 0.5816(3) 0.9402(3) 0.0338(8) Uani 1 1 d . . . . .
H00O H -0.131466 0.489054 0.912337 0.041 Uiso 1 1 calc R U . . .
C00P C 0.4865(3) 0.7943(3) 0.8382(3) 0.0271(7) Uani 1 1 d . . . . .
C00Q C 0.3015(3) 0.8725(3) 0.7881(3) 0.0291(7) Uani 1 1 d . . . . .
H00C H 0.283026 0.907946 0.870749 0.035 Uiso 1 1 calc R U . . .
H00F H 0.278552 0.924375 0.747623 0.035 Uiso 1 1 calc R U . . .
C00R C 0.5522(3) 0.6189(4) 0.9199(3) 0.0342(8) Uani 1 1 d . . . . .
H00R H 0.574288 0.559522 0.946606 0.041 Uiso 1 1 calc R U . . .
C00S C 0.6455(3) 0.7421(3) 0.9466(3) 0.0346(8) Uani 1 1 d . . . . .
H00S H 0.730763 0.766689 0.992031 0.041 Uiso 1 1 calc R U . . .
C00T C 0.6131(3) 0.8290(3) 0.9063(3) 0.0339(8) Uani 1 1 d . . . . .
H00T H 0.676825 0.912534 0.924890 0.041 Uiso 1 1 calc R U . . .
C00U C 0.3208(3) 0.6776(3) 0.3467(3) 0.0300(7) Uani 1 1 d . . . . .
H00U H 0.368995 0.616589 0.321497 0.036 Uiso 1 1 calc R U . . .
C00V C 0.3617(3) 0.2510(3) 0.4916(3) 0.0392(9) Uani 1 1 d . . . . .
H00V H 0.397637 0.180358 0.468724 0.047 Uiso 1 1 calc R U . . .
C00W C -0.0626(3) 0.6599(3) 1.0625(3) 0.0348(8) Uani 1 1 d . . . . .
H00W H -0.079029 0.620608 1.117527 0.042 Uiso 1 1 calc R U . . .
C00X C -0.0074(3) 0.7960(3) 1.1037(3) 0.0334(8) Uani 1 1 d . . . . .
H00X H 0.012579 0.849070 1.186924 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.3763(3) 0.3422(3) 0.4430(3) 0.0357(8) Uani 1 1 d . . . . .
H00Y H 0.426544 0.345082 0.380988 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.3238(3) 0.7632(3) 0.2917(3) 0.0309(8) Uani 1 1 d . . . . .
C010 C 0.2392(4) 0.2116(3) 0.6560(3) 0.0400(9) Uani 1 1 d . . . . .
H01A H 0.224666 0.272096 0.732140 0.060 Uiso 1 1 calc R U . . .
H01B H 0.307846 0.174992 0.670375 0.060 Uiso 1 1 calc R U . . .
H01C H 0.155421 0.140122 0.615233 0.060 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 '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
C00F S001 C008 99.72(13) . . ?
C009 O003 C00K 116.4(2) . . ?
C00M N005 C00C 135.4(3) . . ?
C00M N005 C00E 95.8(2) . . ?
C00C N005 C00E 128.8(3) . . ?
C00F N006 C00Y 105.2(3) . . ?
C00F N007 C00V 105.9(3) . . ?
C00F N007 C010 128.0(3) . . ?
C00V N007 C010 126.0(3) . . ?
C00A C008 C00B 121.4(3) . . ?
C00A C008 S001 120.1(2) . . ?
C00B C008 S001 118.4(2) . . ?
C00D C009 C00L 120.9(3) . . ?
C00D C009 O003 123.6(3) . . ?
C00L C009 O003 115.5(3) . . ?
C008 C00A C00Q 118.6(3) . . ?
C008 C00A C00E 123.3(3) . . ?
C00Q C00A C00E 118.0(3) . . ?
C00H C00B C00P 119.2(3) . . ?
C00H C00B C008 122.9(3) . . ?
C00P C00B C008 117.9(3) . . ?
C00I C00C C00J 120.2(3) . . ?
C00I C00C N005 119.1(3) . . ?
C00J C00C N005 120.6(3) . . ?
C009 C00D C00O 118.6(3) . . ?
C009 C00D H00D 120.7 . . ?
C00O C00D H00D 120.7 . . ?
N005 C00E C00A 114.0(2) . . ?
N005 C00E C00K 86.2(2) . . ?
C00A C00E C00K 116.7(2) . . ?
N005 C00E H00E 112.5 . . ?
C00A C00E H00E 112.5 . . ?
C00K C00E H00E 112.5 . . ?
N006 C00F N007 112.3(3) . . ?
N006 C00F S001 125.1(2) . . ?
N007 C00F S001 122.5(2) . . ?
C00J C00G C00Z 120.0(3) . . ?
C00J C00G H00G 120.0 . . ?
C00Z C00G H00G 120.0 . . ?
C00R C00H C00B 120.7(3) . . ?
C00R C00H H00H 119.7 . . ?
C00B C00H H00H 119.7 . . ?
C00U C00I C00C 120.3(3) . . ?
C00U C00I H00I 119.8 . . ?
C00C C00I H00I 119.8 . . ?
C00G C00J C00C 119.2(3) . . ?
C00G C00J H00J 120.4 . . ?
C00C C00J H00J 120.4 . . ?
O003 C00K C00M 113.7(2) . . ?
O003 C00K C00E 117.1(2) . . ?
C00M C00K C00E 86.2(2) . . ?
O003 C00K H00K 112.5 . . ?
C00M C00K H00K 112.5 . . ?
C00E C00K H00K 112.5 . . ?
C00X C00L C009 119.3(3) . . ?
C00X C00L H00L 120.3 . . ?
C009 C00L H00L 120.3 . . ?
O004 C00M N005 132.5(3) . . ?
O004 C00M C00K 136.0(3) . . ?
N005 C00M C00K 91.4(2) . . ?
C00P C00N C00Q 111.1(3) . . ?
C00P C00N H00A 109.4 . . ?
C00Q C00N H00A 109.4 . . ?
C00P C00N H00B 109.4 . . ?
C00Q C00N H00B 109.4 . . ?
H00A C00N H00B 108.0 . . ?
C00W C00O C00D 120.6(3) . . ?
C00W C00O H00O 119.7 . . ?
C00D C00O H00O 119.7 . . ?
C00T C00P C00B 119.2(3) . . ?
C00T C00P C00N 122.0(3) . . ?
C00B C00P C00N 118.9(3) . . ?
C00A C00Q C00N 110.6(3) . . ?
C00A C00Q H00C 109.5 . . ?
C00N C00Q H00C 109.5 . . ?
C00A C00Q H00F 109.5 . . ?
C00N C00Q H00F 109.5 . . ?
H00C C00Q H00F 108.1 . . ?
C00S C00R C00H 120.1(3) . . ?
C00S C00R H00R 120.0 . . ?
C00H C00R H00R 120.0 . . ?
C00R C00S C00T 119.8(3) . . ?
C00R C00S H00S 120.1 . . ?
C00T C00S H00S 120.1 . . ?
C00S C00T C00P 121.1(3) . . ?
C00S C00T H00T 119.4 . . ?
C00P C00T H00T 119.4 . . ?
C00I C00U C00Z 119.2(3) . . ?
C00I C00U H00U 120.4 . . ?
C00Z C00U H00U 120.4 . . ?
C00Y C00V N007 106.3(3) . . ?
C00Y C00V H00V 126.8 . . ?
N007 C00V H00V 126.8 . . ?
C00X C00W C00O 119.8(3) . . ?
C00X C00W H00W 120.1 . . ?
C00O C00W H00W 120.1 . . ?
C00L C00X C00W 120.7(3) . . ?
C00L C00X H00X 119.6 . . ?
C00W C00X H00X 119.6 . . ?
C00V C00Y N006 110.2(3) . . ?
C00V C00Y H00Y 124.9 . . ?
N006 C00Y H00Y 124.9 . . ?
C00U C00Z C00G 121.0(3) . . ?
C00U C00Z Cl02 119.2(3) . . ?
C00G C00Z Cl02 119.8(2) . . ?
N007 C010 H01A 109.5 . . ?
N007 C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
N007 C010 H01C 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 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
S001 C00F 1.761(3) . ?
S001 C008 1.785(3) . ?
Cl02 C00Z 1.748(3) . ?
O003 C009 1.394(3) . ?
O003 C00K 1.408(3) . ?
O004 C00M 1.212(4) . ?
N005 C00M 1.382(4) . ?
N005 C00C 1.408(4) . ?
N005 C00E 1.484(4) . ?
N006 C00F 1.315(4) . ?
N006 C00Y 1.375(5) . ?
N007 C00F 1.373(4) . ?
N007 C00V 1.375(4) . ?
N007 C010 1.467(4) . ?
C008 C00A 1.343(4) . ?
C008 C00B 1.496(4) . ?
C009 C00D 1.389(4) . ?
C009 C00L 1.392(4) . ?
C00A C00Q 1.516(4) . ?
C00A C00E 1.517(4) . ?
C00B C00H 1.401(4) . ?
C00B C00P 1.407(4) . ?
C00C C00I 1.397(5) . ?
C00C C00J 1.399(4) . ?
C00D C00O 1.393(4) . ?
C00D H00D 0.9400 . ?
C00E C00K 1.576(4) . ?
C00E H00E 0.9900 . ?
C00G C00J 1.385(5) . ?
C00G C00Z 1.396(5) . ?
C00G H00G 0.9400 . ?
C00H C00R 1.399(4) . ?
C00H H00H 0.9400 . ?
C00I C00U 1.384(4) . ?
C00I H00I 0.9400 . ?
C00J H00J 0.9400 . ?
C00K C00M 1.537(4) . ?
C00K H00K 0.9900 . ?
C00L C00X 1.374(4) . ?
C00L H00L 0.9400 . ?
C00N C00P 1.507(4) . ?
C00N C00Q 1.521(5) . ?
C00N H00A 0.9800 . ?
C00N H00B 0.9800 . ?
C00O C00W 1.383(5) . ?
C00O H00O 0.9400 . ?
C00P C00T 1.404(4) . ?
C00Q H00C 0.9800 . ?
C00Q H00F 0.9800 . ?
C00R C00S 1.384(5) . ?
C00R H00R 0.9400 . ?
C00S C00T 1.386(5) . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00U C00Z 1.384(4) . ?
C00U H00U 0.9400 . ?
C00V C00Y 1.371(5) . ?
C00V H00V 0.9400 . ?
C00W C00X 1.381(5) . ?
C00W H00W 0.9400 . ?
C00X H00X 0.9400 . ?
C00Y H00Y 0.9400 . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 H01C 0.9700 . ?
