(<i>E</i>)-4-[(4-Bromophenyl)iminomethyl]-2-methoxyphenol
Fejfarová, Karla; Dušek, Michal; Maghsodlou Rad, Sepideh; Khalaji, Aliakbar Dehno; Acta Crystallographica Section E 68 (2012) o2466–; doi:10.1107/S1600536812031704

data_2235945
_publ_section_title
;
 (<i>E</i>)-4-[(4-Bromophenyl)iminomethyl]-2-methoxyphenol
;
_journal_coeditor_code           PK2433
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2466
_journal_paper_doi               10.1107/S1600536812031704
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H12 Br1 N1 O2'
_chemical_formula_moiety         'C14 H12 Br1 N1 O2'
_chemical_formula_sum            'C14 H12 Br N O2'
_chemical_formula_weight         306.2
_chemical_name_systematic
;
(<i>E</i>)-4-[(4-Bromophenyl)iminomethyl]-2-methoxyphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.798(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5692(3)
_cell_length_b                   11.4323(4)
_cell_length_c                   17.5552(9)
_cell_measurement_reflns_used    6414
_cell_measurement_temperature    120.00(14)
_cell_measurement_theta_max      66.91
_cell_measurement_theta_min      3.86
_cell_volume                     1306.22(10)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
'Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12474
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program <i>CrysAlis PRO</i>
(Agilent, 2011). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         4.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.24
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    45
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2320
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1991
_reflns_number_total             2320
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pk2433.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H12 Br1 N1 O2'
_cod_database_code               2235945
_cod_database_fobs_code          2235945