The facile and efficient synthesis of novel monocyclic cis-β-lactam conjugates with a 1-methyl-1H-imidazole-2-thiol nucleus
Singh, Vedeshwar Narayan; Sharma, Sitaram; New Journal of Chemistry 45 (2021) 19347–19357; doi:10.1039/D1NJ03566E

data_7060963
_publ_section_title
;
 The facile and efficient synthesis of novel monocyclic cis-\b-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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1505P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              53268