(<i>Z</i>)-3-({[3-Methoxy-5-(trifluoromethyl)phenyl]imino}methyl)benzene-1,2-diol
Demir Kanmazalp, Sibel; Doĝan, Onur Erman; Dege, Necmi; Aĝar, Erbil; Bulbul, Hakan; Golenya, Irina A.; Acta Crystallographica Section E 75 (2019) 470–474; doi:10.1107/S2056989019003220

data_2242873
_publ_section_title
;
 (<i>Z</i>)-3-({[3-Methoxy-5-(trifluoromethyl)phenyl]imino}methyl)benzene-1,2-diol
;
_journal_coeditor_code           WM5488
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              470
_journal_page_last               474
_journal_paper_doi               10.1107/S2056989019003220
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C15 H12 F3 N O3'
_chemical_formula_moiety         'C15 H12 F3 N O3'
_chemical_formula_sum            'C15 H12 F3 N O3'
_chemical_formula_weight         311.26
_chemical_name_systematic
(<i>Z</i>)-3-({[3-Methoxy-5-(trifluoromethyl)phenyl]imino}methyl)benzene-1,2-diol
_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'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.790(3)
_cell_length_b                   9.0703(6)
_cell_length_c                   4.8579(3)
_cell_measurement_reflns_used    5897
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.24
_cell_volume                     1356.69(18)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b), WinGX (Farrugia, 2012) and PLATON
(Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018 (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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0994
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            7150
_diffrn_reflns_theta_full        25.031
_diffrn_reflns_theta_max         25.031
_diffrn_reflns_theta_min         2.341
_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    0.133
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9568
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.790
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.164
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   3(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2140
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0144P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                1110
_reflns_number_total             2140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5488sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1356.69(17)
_cod_database_code               2242873
_cod_database_fobs_code          2242873
_shelx_hkl_checksum              34377
_shelx_res_checksum              74500