2,4,6-Trimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline
Su, Bi-yun; Li, Lei; Wang, Jia-Xiang; Li, Xuan-Yan; Acta Crystallographica Section E 68 (2012) o2889–; doi:10.1107/S1600536812037774

data_2236662
_publ_section_title
;
 2,4,6-Trimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline
;
_journal_coeditor_code           TK5142
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2889
_journal_paper_doi               10.1107/S1600536812037774
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C15 H18 N2'
_chemical_formula_sum            'C15 H18 N2'
_chemical_formula_weight         226.31
_chemical_name_common
;
2-{1-[(2,4,6-trimethylphenyl)imino]ethyl}pyrrole
;
_chemical_name_systematic
;
2,4,6-Trimethyl-<i>N</i>-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]aniline
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.848(4)
_cell_length_b                   7.9668(11)
_cell_length_c                   26.325(4)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.75
_cell_measurement_theta_min      2.68
_cell_volume                     5424.5(13)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14702
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.68
_diffrn_standards_interval_count 0.0538
_diffrn_standards_interval_time  0.0430
_diffrn_standards_number         14698
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.141
_refine_ls_extinction_coef       0.0019(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   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.9500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                2837
_reflns_number_total             5675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5142.cif
_cod_data_source_block           I
_cod_original_cell_volume        5424.6(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236662
_cod_database_fobs_code          2236662