#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060962.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_7060962
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            'C30 H27 N3 O2 S'
_chemical_formula_weight         493.63
_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                115.186(4)
_cell_angle_beta                 111.605(4)
_cell_angle_gamma                92.280(6)
_cell_formula_units_Z            2
_cell_length_a                   10.3342(16)
_cell_length_b                   11.9217(19)
_cell_length_c                   12.4260(16)
_cell_measurement_temperature    135(2)
_cell_volume                     1252.4(3)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      135(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10942
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    0.762
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             608
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0772
_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)+(0.1699P)²+0.4889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2199
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3881
_reflns_number_total             4333
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03566e2.cif
_cod_data_source_block           mo_NITPATNA6SN4A250221_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 N O S'
_cod_original_formula_weight         75.09
_cod_original_formula_units_Z            16
_cod_database_code               7060962
_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 0.13060(6) 0.66129(5) 0.47551(5) 0.0198(3) Uani 1 1 d . . . . .
O002 O 0.06050(18) 0.86449(15) 0.86358(15) 0.0229(4) Uani 1 1 d . . . . .
O003 O 0.0703(2) 0.66779(17) 0.97376(17) 0.0331(5) Uani 1 1 d . . . . .
N004 N 0.1427(2) 0.59605(18) 0.80096(18) 0.0218(5) Uani 1 1 d . . . . .
N005 N 0.2919(2) 0.4837(2) 0.4455(2) 0.0256(5) Uani 1 1 d . . . . .
N006 N 0.2343(2) 0.5456(2) 0.2910(2) 0.0276(5) Uani 1 1 d . . . . .
C007 C 0.1119(2) 0.6605(2) 0.7178(2) 0.0193(5) Uani 1 1 d . . . . .
H007 H 0.050917 0.600201 0.622836 0.023 Uiso 1 1 calc R U . . .
C008 C 0.2665(2) 0.7428(2) 0.6400(2) 0.0182(5) Uani 1 1 d . . . . .
C009 C 0.0207(2) 0.9272(2) 0.7887(2) 0.0215(5) Uani 1 1 d . . . . .
C00A C 0.0788(3) 0.6652(2) 0.8784(2) 0.0230(5) Uani 1 1 d . . . . .
C00B C 0.2428(2) 0.7400(2) 0.7382(2) 0.0190(5) Uani 1 1 d . . . . .
C00C C 0.2235(3) 0.5034(2) 0.8012(2) 0.0203(5) Uani 1 1 d . . . . .
C00D C 0.4187(3) 0.8484(2) 0.5738(2) 0.0242(5) Uani 1 1 d . . . . .
H00D H 0.339971 0.821782 0.491267 0.029 Uiso 1 1 calc R U . . .
C00E C -0.0468(3) 0.8658(2) 0.6526(2) 0.0241(5) Uani 1 1 d . . . . .
H00E H -0.071057 0.775318 0.604426 0.029 Uiso 1 1 calc R U . . .
C00F C 0.2243(2) 0.5579(2) 0.4013(2) 0.0224(5) Uani 1 1 d . . . . .
C00G C 0.2744(3) 0.4530(2) 0.7052(2) 0.0249(5) Uani 1 1 d . . . . .
H00G H 0.255694 0.481177 0.641219 0.030 Uiso 1 1 calc R U . . .
C00H C 0.0548(3) 1.0594(2) 0.8601(3) 0.0267(6) Uani 1 1 d . . . . .
H00H H 0.099643 1.100770 0.953433 0.032 Uiso 1 1 calc R U . . .
C00I C 0.2518(3) 0.4621(2) 0.8952(3) 0.0279(6) Uani 1 1 d . . . . .
H00I H 0.217231 0.496393 0.960901 0.034 Uiso 1 1 calc R U . . .
C00J C 0.0214(3) 0.7306(2) 0.7927(2) 0.0217(5) Uani 1 1 d . . . . .
H00J H -0.083937 0.697460 0.736390 0.026 Uiso 1 1 calc R U . . .
C00K C 0.5208(3) 0.8583(2) 0.7872(2) 0.0211(5) Uani 1 1 d . . . . .
C00L C 0.4020(2) 0.8182(2) 0.6655(2) 0.0195(5) Uani 1 1 d . . . . .
C00M C 0.3530(3) 0.3606(2) 0.7044(2) 0.0285(6) Uani 1 1 d . . . . .
H00M H 0.387855 0.326177 0.638931 0.034 Uiso 1 1 calc R U . . .
C00N C -0.0786(3) 0.9384(3) 0.5872(3) 0.0298(6) Uani 1 1 d . . . . .
H00N H -0.125289 0.897136 0.493935 0.036 Uiso 1 1 calc R U . . .
C00O C 0.5489(3) 0.9169(2) 0.6015(3) 0.0278(6) Uani 1 1 d . . . . .
H00O H 0.559599 0.934374 0.537099 0.033 Uiso 1 1 calc R U . . .
C00P C 0.5037(3) 0.8176(2) 0.8814(2) 0.0243(5) Uani 1 1 d . . . . .
H00A H 0.577067 0.875183 0.971562 0.029 Uiso 1 1 calc R U . . .
H00B H 0.518145 0.730052 0.857265 0.029 Uiso 1 1 calc R U . . .
C00Q C 0.6487(3) 0.9302(2) 0.8153(2) 0.0255(5) Uani 1 1 d . . . . .
H00Q H 0.727178 0.959536 0.898652 0.031 Uiso 1 1 calc R U . . .
C00R C 0.3504(3) 0.4216(3) 0.3593(3) 0.0330(6) Uani 1 1 d . . . . .
H00R H 0.407281 0.362038 0.365563 0.040 Uiso 1 1 calc R U . . .
C00S C 0.3558(3) 0.8211(2) 0.8780(2) 0.0238(5) Uani 1 1 d . . . . .
H00C H 0.344964 0.910073 0.911237 0.029 Uiso 1 1 calc R U . . .
H00F H 0.343469 0.788303 0.935468 0.029 Uiso 1 1 calc R U . . .
C00T C 0.6637(3) 0.9599(2) 0.7236(3) 0.0277(6) Uani 1 1 d . . . . .
H00T H 0.751855 1.009394 0.743859 0.033 Uiso 1 1 calc R U . . .
C00U C 0.3818(3) 0.3175(2) 0.7965(3) 0.0300(6) Uani 1 1 d . . . . .
C00V C 0.3305(3) 0.3707(3) 0.8919(3) 0.0330(6) Uani 1 1 d . . . . .
H00V H 0.350241 0.343407 0.956604 0.040 Uiso 1 1 calc R U . . .
C00W C 0.3150(3) 0.4576(3) 0.2643(3) 0.0345(6) Uani 1 1 d . . . . .
H00W H 0.341196 0.427664 0.192905 0.041 Uiso 1 1 calc R U . . .
C00X C 0.0227(3) 1.1306(3) 0.7935(3) 0.0323(6) Uani 1 1 d . . . . .
H00X H 0.045753 1.221025 0.841612 0.039 Uiso 1 1 calc R U . . .
C00Y C 0.1739(3) 0.6112(3) 0.2150(3) 0.0366(7) Uani 1 1 d . . . . .
H00K H 0.132978 0.677534 0.261921 0.055 Uiso 1 1 calc R U . . .
H00L H 0.098762 0.549835 0.128845 0.055 Uiso 1 1 calc R U . . .
H00P H 0.249410 0.650230 0.203224 0.055 Uiso 1 1 calc R U . . .
C00Z C -0.0428(3) 1.0703(3) 0.6571(3) 0.0320(6) Uani 1 1 d . . . . .
H00Z H -0.063021 1.119303 0.611928 0.038 Uiso 1 1 calc R U . . .
C010 C 0.4662(4) 0.2168(3) 0.7948(3) 0.0455(8) Uani 1 1 d . . . . .
H01A H 0.484393 0.183739 0.716093 0.068 Uiso 1 1 calc R U . . .
H01B H 0.411548 0.147038 0.793853 0.068 Uiso 1 1 calc R U . . .
H01C H 0.557584 0.254252 0.873380 0.068 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'
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 98.97(10) . . ?
C009 O002 C00J 115.66(18) . . ?
C00A N004 C00C 134.67(19) . . ?
C00A N004 C007 95.93(17) . . ?
C00C N004 C007 129.16(18) . . ?
C00F N005 C00R 104.5(2) . . ?
C00F N006 C00W 105.7(2) . . ?
C00F N006 C00Y 128.2(2) . . ?
C00W N006 C00Y 126.0(2) . . ?
N004 C007 C00B 113.43(18) . . ?
N004 C007 C00J 85.89(15) . . ?
C00B C007 C00J 117.54(18) . . ?
N004 C007 H007 112.5 . . ?
C00B C007 H007 112.5 . . ?
C00J C007 H007 112.5 . . ?
C00B C008 C00L 121.5(2) . . ?
C00B C008 S001 120.24(18) . . ?
C00L C008 S001 118.23(15) . . ?
C00E C009 C00H 120.9(2) . . ?
C00E C009 O002 124.0(2) . . ?
C00H C009 O002 115.2(2) . . ?
O003 C00A N004 132.5(2) . . ?
O003 C00A C00J 135.9(2) . . ?
N004 C00A C00J 91.53(17) . . ?
C008 C00B C007 123.8(2) . . ?
C008 C00B C00S 118.3(2) . . ?
C007 C00B C00S 117.96(18) . . ?
C00G C00C C00I 120.2(2) . . ?
C00G C00C N004 118.9(2) . . ?
C00I C00C N004 120.9(2) . . ?
C00O C00D C00L 120.9(2) . . ?
C00O C00D H00D 119.6 . . ?
C00L C00D H00D 119.6 . . ?
C009 C00E C00N 119.1(2) . . ?
C009 C00E H00E 120.4 . . ?
C00N C00E H00E 120.4 . . ?
N005 C00F N006 112.6(2) . . ?
N005 C00F S001 124.31(18) . . ?
N006 C00F S001 123.09(18) . . ?
C00M C00G C00C 119.0(2) . . ?
C00M C00G H00G 120.5 . . ?
C00C C00G H00G 120.5 . . ?
C009 C00H C00X 119.3(2) . . ?
C009 C00H H00H 120.3 . . ?
C00X C00H H00H 120.3 . . ?
C00V C00I C00C 119.3(2) . . ?
C00V C00I H00I 120.4 . . ?
C00C C00I H00I 120.4 . . ?
O002 C00J C00A 113.83(19) . . ?
O002 C00J C007 118.01(19) . . ?
C00A C00J C007 85.98(16) . . ?
O002 C00J H00J 112.2 . . ?
C00A C00J H00J 112.2 . . ?
C007 C00J H00J 112.2 . . ?
C00Q C00K C00L 120.0(2) . . ?
C00Q C00K C00P 122.2(2) . . ?
C00L C00K C00P 117.8(2) . . ?
C00D C00L C00K 118.5(2) . . ?
C00D C00L C008 123.2(2) . . ?
C00K C00L C008 118.24(19) . . ?
C00U C00M C00G 121.7(2) . . ?
C00U C00M H00M 119.1 . . ?
C00G C00M H00M 119.1 . . ?
C00Z C00N C00E 120.6(2) . . ?
C00Z C00N H00N 119.7 . . ?
C00E C00N H00N 119.7 . . ?
C00D C00O C00T 120.1(2) . . ?
C00D C00O H00O 119.9 . . ?
C00T C00O H00O 119.9 . . ?
C00K C00P C00S 110.47(19) . . ?
C00K C00P H00A 109.6 . . ?
C00S C00P H00A 109.6 . . ?
C00K C00P H00B 109.6 . . ?
C00S C00P H00B 109.6 . . ?
H00A C00P H00B 108.1 . . ?
C00K C00Q C00T 120.9(2) . . ?
C00K C00Q H00Q 119.6 . . ?
C00T C00Q H00Q 119.6 . . ?
C00W C00R N005 110.2(2) . . ?
C00W C00R H00R 124.9 . . ?
N005 C00R H00R 124.9 . . ?
C00P C00S C00B 109.85(18) . . ?
C00P C00S H00C 109.7 . . ?
C00B C00S H00C 109.7 . . ?
C00P C00S H00F 109.7 . . ?
C00B C00S H00F 109.7 . . ?
H00C C00S H00F 108.2 . . ?
C00Q C00T C00O 119.6(2) . . ?
C00Q C00T H00T 120.2 . . ?
C00O C00T H00T 120.2 . . ?
C00M C00U C00V 117.7(2) . . ?
C00M C00U C010 121.6(2) . . ?
C00V C00U C010 120.7(2) . . ?
C00I C00V C00U 122.0(2) . . ?
C00I C00V H00V 119.0 . . ?
C00U C00V H00V 119.0 . . ?
C00R C00W N006 106.9(2) . . ?
C00R C00W H00W 126.5 . . ?
N006 C00W H00W 126.5 . . ?
C00Z C00X C00H 120.4(2) . . ?
C00Z C00X H00X 119.8 . . ?
C00H C00X H00X 119.8 . . ?
N006 C00Y H00K 109.5 . . ?
N006 C00Y H00L 109.5 . . ?
H00K C00Y H00L 109.5 . . ?
N006 C00Y H00P 109.5 . . ?
H00K C00Y H00P 109.5 . . ?
H00L C00Y H00P 109.5 . . ?
C00N C00Z C00X 119.7(2) . . ?
C00N C00Z H00Z 120.1 . . ?
C00X C00Z H00Z 120.1 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
H01A C010 H01B 109.5 . . ?
C00U 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 1.758(2) . ?
S001 C008 1.784(2) . ?
O002 C009 1.389(3) . ?
O002 C00J 1.406(3) . ?
O003 C00A 1.208(3) . ?
N004 C00A 1.370(3) . ?
N004 C00C 1.412(3) . ?
N004 C007 1.488(3) . ?
N005 C00F 1.323(3) . ?
N005 C00R 1.378(3) . ?
N006 C00F 1.359(3) . ?
N006 C00W 1.372(3) . ?
N006 C00Y 1.458(3) . ?
C007 C00B 1.494(3) . ?
C007 C00J 1.575(3) . ?
C007 H007 1.0000 . ?
C008 C00B 1.343(3) . ?
C008 C00L 1.483(3) . ?
C009 C00E 1.386(3) . ?
C009 C00H 1.390(3) . ?
C00A C00J 1.540(3) . ?
C00B C00S 1.517(3) . ?
C00C C00G 1.391(3) . ?
C00C C00I 1.394(3) . ?
C00D C00O 1.388(3) . ?
C00D C00L 1.396(3) . ?
C00D H00D 0.9500 . ?
C00E C00N 1.394(3) . ?
C00E H00E 0.9500 . ?
C00G C00M 1.394(3) . ?
C00G H00G 0.9500 . ?
C00H C00X 1.390(3) . ?
C00H H00H 0.9500 . ?
C00I C00V 1.381(4) . ?
C00I H00I 0.9500 . ?
C00J H00J 1.0000 . ?
C00K C00Q 1.385(3) . ?
C00K C00L 1.413(3) . ?
C00K C00P 1.505(3) . ?
C00M C00U 1.388(3) . ?
C00M H00M 0.9500 . ?
C00N C00Z 1.385(4) . ?
C00N H00N 0.9500 . ?
C00O C00T 1.391(4) . ?
C00O H00O 0.9500 . ?
C00P C00S 1.516(3) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00Q C00T 1.386(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00W 1.355(4) . ?
C00R H00R 0.9500 . ?
C00S H00C 0.9900 . ?
C00S H00F 0.9900 . ?
C00T H00T 0.9500 . ?
C00U C00V 1.391(4) . ?
C00U C010 1.509(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C00Z 1.388(4) . ?
C00X H00X 0.9500 . ?
C00Y H00K 0.9800 . ?
C00Y H00L 0.9800 . ?
C00Y H00P 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
