4-Chloro-<i>N</i>-(3,4,5-trimethoxybenzylidene)aniline
Dehno Khalaji, Aliakbar; Asghari, Jilla; Fejfarová, Karla; Dušek, Michal; Acta Crystallographica Section E 65 (2009) o253–; doi:10.1107/S1600536809000300

data_2220719
_publ_section_title
;
 4-Chloro-<i>N</i>-(3,4,5-trimethoxybenzylidene)aniline
;
_journal_coeditor_code           BT2844
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o253
_journal_paper_doi               10.1107/S1600536809000300
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H16 Cl1 N1 O3'
_chemical_formula_moiety         'C16 H16 Cl N O3'
_chemical_formula_sum            'C16 H16 Cl N O3'
_chemical_formula_weight         305.75
_chemical_name_systematic
;
4-Chloro-<i>N</i>-(3,4,5-trimethoxybenzylidene)aniline
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.050(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2012(2)
_cell_length_b                   8.18700(10)
_cell_length_c                   12.9734(3)
_cell_measurement_reflns_used    4239
_cell_measurement_temperature    120
_cell_measurement_theta_max      62.6173
_cell_measurement_theta_min      3.5237
_cell_volume                     738.63(3)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'Crysalis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2007)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 20.7567
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini diffractometer with Xcalibur goniometer,
Atlas detector and Gemini ultra Cu source
;
_diffrn_measurement_method       'rotation method data acquisition using \w'
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5670
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program Crysalis RED
(Oxford diffraction, 2008). The same program was used for indexing of the
crystal shape, its refinement and absorption correction.
;
_diffrn_reflns_theta_full        62.55
_diffrn_reflns_theta_max         62.73
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    2.373
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[based on the crystal shape, using the method implemented in
CrysAlis RED (Oxford Diffraction, 2008) according to Clark & Reid
(1995)]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.37887
_exptl_crystal_description       prism
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.2210
_exptl_crystal_size_mid          0.1954
_exptl_crystal_size_min          0.1065
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details 'Flack (1983), 915 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.93
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    65
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.0134
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                2039
_reflns_number_total             2225
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bt2844.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C16 H16 Cl1 N1 O3'
_cod_database_code               2220719
_cod_database_fobs_code          2220719