2-[(4-Bromophenyl)iminomethyl]-3,5-dimethoxyphenol
Kılıç, Işın; Ağar, Erbil; Erşahin, Ferda; Işık, Şamil; Acta Crystallographica Section E 65 (2009) o934–; doi:10.1107/S1600536809011416

data_2221304
_publ_section_title
;
 2-[(4-Bromophenyl)iminomethyl]-3,5-dimethoxyphenol
;
_journal_coeditor_code           BT2917
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o934
_journal_paper_doi               10.1107/S1600536809011416
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H14 Br N O3'
_chemical_formula_moiety         'C15 H14 Br N O3'
_chemical_formula_sum            'C15 H14 Br N O3'
_chemical_formula_weight         336.18
_chemical_name_systematic
;
2-[(4-Bromophenyl)iminomethyl]-3,5-dimethoxyphenol
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.177(5)
_cell_angle_beta                 92.796(5)
_cell_angle_gamma                106.214(5)
_cell_formula_units_Z            4
_cell_length_a                   8.2655(5)
_cell_length_b                   9.7305(6)
_cell_length_c                   18.3806(11)
_cell_measurement_reflns_used    26370
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      2.20
_cell_volume                     1402.94(15)
_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    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20096
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.936
_exptl_absorpt_correction_T_max  0.8393
_exptl_absorpt_correction_T_min  0.4214
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.670
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.917
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                3901
_reflns_number_total             5514
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2917.cif
_cod_data_source_block           I
_cod_database_code               2221304
_cod_database_fobs_code          2221304