Different patterns of supramolecular aggregation in three amides containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents
Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher; Acta Crystallographica Section E 77 (2021) 504–511; doi:10.1107/S2056989021003637

data_2243804
_publ_section_title
;
 Different patterns of supramolecular aggregation in three amides
 containing <i>N</i>-(benzo[<i>d</i>]thiazolyl) substituents
;
_journal_coeditor_code           HB7974
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              504
_journal_page_last               511
_journal_paper_doi               10.1107/S2056989021003637
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C14 H9 Br N2 O S'
_chemical_formula_moiety         'C14 H9 Br N2 O S'
_chemical_formula_sum            'C14 H9 Br N2 O S'
_chemical_formula_weight         333.19
_chemical_name_systematic
;
<i>N</i>-(Benzo[<i>d</i>]thiazol-6-yl)-3-bromobenzamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.371(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2210(10)
_cell_length_b                   4.9481(3)
_cell_length_c                   10.9981(6)
_cell_measurement_reflns_used    2805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.781
_cell_measurement_theta_min      2.534
_cell_volume                     1312.31(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL-2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.781
_diffrn_reflns_theta_min         2.534
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.283
_exptl_absorpt_correction_T_max  0.769
_exptl_absorpt_correction_T_min  0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysalisRed; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.080
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_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2170
_reflns_number_total             2805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7974sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243804
_cod_database_fobs_code          2243804
_shelx_estimated_absorpt_t_min   0.291
_shelx_estimated_absorpt_t_max   0.779
_shelx_hkl_checksum              1965
_shelx_res_checksum              44413
_shelxl_version_number           2.014