4'-[2-Butyl-4-chloro-5-(hydroxyiminomethyl)-1<i>H</i>-imidazol-3-ylmethyl]biphenyl-2-carbonitrile
Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Narasegowda, Rajenahally S.; Bolte, Michael; Acta Crystallographica Section E 61 (2005) o714–o715; doi:10.1107/S1600536805004988

data_2205315
_publ_section_title
4'-[2-Butyl-4-chloro-5-(hydroxyiminomethyl)-1<i>H</i>-imidazol-3-ylmethyl]biphenyl-2-carbonitrile
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o714
_journal_page_last               o715
_journal_paper_doi               10.1107/S1600536805004988
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H21 Cl N4 O'
_chemical_formula_moiety         'C22 H21 Cl N4 O'
_chemical_formula_sum            'C22 H21 Cl N4 O'
_chemical_formula_weight         392.88
_chemical_name_systematic
;
4'-[2-Butyl-4-chloro-5-(hydroxyiminomethyl)-1H-imidazol-3-ylmethyl]biphenyl-
2-carbonitrile
;
_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                79.823(6)
_cell_angle_beta                 84.248(7)
_cell_angle_gamma                64.220(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6974(6)
_cell_length_b                   7.8682(6)
_cell_length_c                   19.1907(16)
_cell_measurement_reflns_used    29921
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.6
_cell_volume                     1029.77(15)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS-II two-circle'
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16926
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.57
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.9269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.7181P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3517
_reflns_number_total             3815
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6022.cif
_cod_data_source_block           I
_cod_original_cell_volume        1029.77(14)
_cod_database_code               2205315
_cod_database_fobs_code          2205315