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_2243805
_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          'C15 H11 N3 O4 S'
_chemical_formula_moiety         'C15 H11 N3 O4 S'
_chemical_formula_sum            'C15 H11 N3 O4 S'
_chemical_formula_weight         329.33
_chemical_name_systematic
;
<i>N</i>-(6-Methoxybenzo[<i>d</i>]thiazol-2-yl)-2-nitrobenzamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   7.3220(6)
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.805
_cell_measurement_theta_min      2.863
_cell_volume                     2965.5(5)
_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)
;
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;
SHELXL-2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
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_diffrn_measured_fraction_theta_max 0.898
_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  0.0401
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_theta_max         28.005
_diffrn_reflns_theta_min         2.863
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.243
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_exptl_absorpt_process_details
;
(CrysalisRed; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_description       needle
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;
Flack x parameter (Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         4784
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0190P)^2^+0.5603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0748
_reflns_number_gt                2969
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_fobs_code          2243805
_shelx_estimated_absorpt_t_min   0.888
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              39318
_shelx_res_checksum              86521
_shelxl_version_number           2.014