Eight Schiff bases derived from various salicylaldehydes: phenol–imine and keto–amine forms, conformational disorder, and supramolecular assembly in one and two dimensions
Girisha, Marisiddaiah; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher; Acta Crystallographica Section C 74 (2018) 1094–1104; doi:10.1107/S2053229618012287

data_2021218
_publ_section_title
;
 Eight Schiff bases derived from various salicylaldehydes: phenol--imine
 and keto--amine forms, conformational disorder, and supramolecular
 assembly in one and two dimensions
;
_journal_coeditor_code           FN3266
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1094
_journal_page_last               1104
_journal_paper_doi               10.1107/S2053229618012287
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C19 H18 Br N3 O5 S'
_chemical_formula_moiety         'C19 H18 Br N3 O5 S'
_chemical_formula_sum            'C19 H18 Br N3 O5 S'
_chemical_formula_weight         480.32
_chemical_name_systematic
(<i>E</i>)-4-[(5-Bromo-2-hydroxy-3-methoxybenzylidene)amino]-<i>N</i>-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
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_cell_length_b                   12.2399(7)
_cell_length_c                   12.9506(9)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.282
_cell_measurement_theta_min      1.542
_cell_volume                     2093.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.268
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    2.098
_exptl_absorpt_correction_T_max  0.811
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_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
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_refine_ls_number_reflns         4840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0552P)^2^+1.2630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3092
_reflns_number_total             4840
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 2021217--2021224.cif.'
_cod_database_code               2021218
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_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.608
_shelx_hkl_checksum              75820
_shelx_res_checksum              23045
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