(<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline
Fejfarová, Karla; Khalaji, Aliakbar Dehno; Dušek, Michal; Acta Crystallographica Section E 66 (2010) o2062–; doi:10.1107/S1600536810028163

data_2226861
_publ_section_title
;
 (<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline
;
_journal_coeditor_code           FK2021
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2062
_journal_paper_doi               10.1107/S1600536810028163
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C16 H16 Br1 N1 O3'
_chemical_formula_moiety         'C16 H16 Br1 N1 O3'
_chemical_formula_sum            'C16 H16 Br N O3'
_chemical_formula_weight         350.2
_chemical_name_systematic
;
(<i>E</i>)-4-Bromo-<i>N</i>-(2,3,4-trimethoxybenzylidene)aniline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.068(3)
_cell_angle_beta                 108.568(3)
_cell_angle_gamma                109.679(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9103(3)
_cell_length_b                   9.9902(4)
_cell_length_c                   10.7821(3)
_cell_measurement_reflns_used    11782
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.6530
_cell_measurement_theta_min      4.3994
_cell_volume                     748.10(5)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0072
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11571
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis Pro
(Oxford diffraction, 2009). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        65.05
_diffrn_reflns_theta_max         65.05
_diffrn_reflns_theta_min         4.43
_exptl_absorpt_coefficient_mu    3.832
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.4852
_exptl_crystal_size_mid          0.3782
_exptl_crystal_size_min          0.2533
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.73
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    64
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2546
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.0097
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(I)+0.0025000002I^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0931
_reflns_number_gt                2485
_reflns_number_total             2546
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fk2021.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C16 H16 Br1 N1 O3'
_cod_database_code               2226861
_cod_database_fobs_code          2226861