Crystal structure of 4-[(3-methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid methanol monosolvate
Kamaal, Saima; Faizi, Md. Serajul Haque; Ali, Akram; Ahmad, Musheer; Iskenderov, Turganbay; Acta Crystallographica Section E 74 (2018) 1847–1850; doi:10.1107/S2056989018016262

data_2242751
_publ_section_title
;
 Crystal structure of 4-[(3-methoxy-2-oxidobenzylidene)azaniumyl]benzoic
 acid methanol monosolvate
;
_journal_coeditor_code           XU5950
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1847
_journal_page_last               1850
_journal_paper_doi               10.1107/S2056989018016262
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C15 H13 N O4, C H4 O'
_chemical_formula_moiety         'C15 H13 N O4, C H4 O'
_chemical_formula_sum            'C16 H17 N O5'
_chemical_formula_weight         303.30
_chemical_name_common            HMBA
_chemical_name_systematic
;
4-[(3-Methoxy-2-oxidobenzylidene)azaniumyl]benzoic acid
methanol monosolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.6993(5)
_cell_length_b                   10.0380(10)
_cell_length_c                   30.155(3)
_cell_measurement_reflns_used    8708
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.87
_cell_measurement_theta_min      2.36
_cell_volume                     1422.5(3)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            17046
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.702
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.9876
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.261
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0401P)^2^+0.7153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2117
_reflns_number_total             2526
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xu5950sup1.cif
_cod_data_source_block           I
_cod_database_code               2242751
_cod_database_fobs_code          2242751
_shelx_hkl_checksum              74542
_shelx_res_checksum              33916