(<i>E</i>)-4-Chloro-<i>N</i>-(2,4,6-trimethylbenzylidene)aniline
Guo, Ying; Pan, Meng-Xin; Xiang, Hai; Liu, Wen-Hong; Song, Zhong-Cheng; Acta Crystallographica Section E 67 (2011) o1999–; doi:10.1107/S1600536811027024

data_2231128
_publ_section_title
;
 (<i>E</i>)-4-Chloro-<i>N</i>-(2,4,6-trimethylbenzylidene)aniline
;
_journal_coeditor_code           HB5944
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1999
_journal_paper_doi               10.1107/S1600536811027024
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H16 Cl N'
_chemical_formula_moiety         'C16 H16 Cl N'
_chemical_formula_sum            'C16 H16 Cl N'
_chemical_formula_weight         257.75
_chemical_name_systematic
;
(<i>E</i>)-4-Chloro-<i>N</i>-(2,4,6-trimethylbenzylidene)aniline
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.296(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.198(2)
_cell_length_b                   12.398(4)
_cell_length_c                   15.865(5)
_cell_measurement_reflns_used    1950
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.63
_cell_volume                     1383.3(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7071
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.163
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.5504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                1593
_reflns_number_total             2553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5944.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231128
_cod_database_fobs_code          2231128