6-(4-Chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-(pyrrolidin-1-yl)nicotinonitrile
S. Thinagar; D. Velmurugan; S. Shanmuga Sundara Raj; Hoong-Kun Fun; V. Raghukumar; Acta Crystallographica Section E 58 (2002) o1452–o1454; doi:10.1107/S1600536802019931

data_2201413
_publ_section_title
6-(4-Chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-(pyrrolidin-1-yl)nicotinonitrile
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1452
_journal_page_last               o1454
_journal_paper_doi               10.1107/S1600536802019931
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H23 Cl N4'
_chemical_formula_moiety         'C24 H23 Cl N4'
_chemical_formula_sum            'C24 H23 Cl N4'
_chemical_formula_weight         402.91
_chemical_name_systematic
;
6-(4-Chlorophenyl)-4-[4-(dimethylamino)phenyl]-2-(pyrrolidin-1-
yl)nicotinonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.4870(10)
_cell_angle_beta                 93.2400(10)
_cell_angle_gamma                107.0140(10)
_cell_formula_units_Z            4
_cell_length_a                   11.14900(10)
_cell_length_b                   13.73300(10)
_cell_length_c                   14.66660(10)
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.42
_cell_volume                     2097.00(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1997)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14581
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0793P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                6307
_reflns_number_total             9579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6179.cif
_cod_data_source_block           I
_cod_original_cell_volume        2096.93(2)
_cod_database_code               2201413
_cod_database_fobs_code          2201413