(<i>E</i>)-4-Bromo-<i>N</i>-(2,3-dimethoxybenzylidene)aniline
Fejfarová, Karla; Makrlík, Emanuel; Khalaji, Aliakbar Dehno; Acta Crystallographica Section E 66 (2010) o2217–; doi:10.1107/S1600536810029880

data_2227196
_publ_section_title
;
 (<i>E</i>)-4-Bromo-<i>N</i>-(2,3-dimethoxybenzylidene)aniline
;
_journal_coeditor_code           BT5308
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2217
_journal_paper_doi               10.1107/S1600536810029880
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H14 Br N O2'
_chemical_formula_moiety         'C15 H14 Br N O2'
_chemical_formula_sum            'C15 H14 Br N O2'
_chemical_formula_weight         320.2
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-<i>N</i>-(2,3-dimethoxybenzylidene)aniline
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9978(2)
_cell_length_b                   7.05570(10)
_cell_length_c                   27.3758(4)
_cell_measurement_reflns_used    17724
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.6581
_cell_measurement_theta_min      3.1568
_cell_volume                     2703.75(7)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_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 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with an
Atlas (Gemini ultra Cu) detector
;
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0051
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24799
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlisPro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        66.81
_diffrn_reflns_theta_max         66.81
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    4.126
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.5445
_exptl_crystal_size_mid          0.3245
_exptl_crystal_size_min          0.2296
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.82
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    56
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0040
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0035999999I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2178
_reflns_number_total             2365
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt5308.cif
_cod_data_source_block           I
_cod_database_code               2227196
_cod_database_fobs_code          2227196