Crystal structure of <i>N</i>'-[2-(benzo[<i>d</i>]thiazol-2-yl)acetyl]benzohydrazide, an achiral compound crystallizing in space group <i>P</i>1 with <i>Z</i> = 1
Azzam, Rasha A.; Elgemeie, Galal H.; Seif, Mona M.; Jones, Peter G.; Acta Crystallographica Section E 77 (2021) –; doi:10.1107/S2056989021007672

data_2243883
_publ_section_title
;
 Crystal structure of
 <i>N</i>'-[2-(benzo[<i>d</i>]thiazol-2-yl)acetyl]benzohydrazide, an
 achiral compound crystallizing in space group <i>P</i>1 with <i>Z</i> = 1
;
_journal_coeditor_code           YK2155
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021007672
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C16 H13 N3 O2 S'
_chemical_formula_moiety         'C16 H13 N3 O2 S'
_chemical_formula_sum            'C16 H13 N3 O2 S'
_chemical_formula_weight         311.35
_chemical_name_systematic
;
<i>N</i>'-[2-(Benzo[<i>d</i>]thiazol-2-yl)acetyl]benzohydrazide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                105.6168(18)
_cell_angle_beta                 95.7876(16)
_cell_angle_gamma                95.9993(16)
_cell_formula_units_Z            1
_cell_length_a                   4.71248(9)
_cell_length_b                   6.96463(14)
_cell_length_c                   11.5455(3)
_cell_measurement_reflns_used    40070
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.9870
_cell_measurement_theta_min      3.0320
_cell_volume                     359.638(14)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
 XP (Siemens, 1994)
;
_computing_publication_material
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'XtaLAB Synergy, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0171
_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       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60895
_diffrn_reflns_theta_full        35.000
_diffrn_reflns_theta_max         36.792
_diffrn_reflns_theta_min         3.066
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       plate
_exptl_crystal_F_000             162
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.273
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2959 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.016(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0486P)^2^+0.0499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                6312
_reflns_number_total             6522
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2155sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        359.637(13)
_cod_database_code               2243883
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.988
_shelx_hkl_checksum              86253
_shelx_res_checksum              49725
_cod_database_fobs_code 2243883