2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-yl)phenyl]-2-methylpropiononitrile
Tang, Gu-Ping; Gu, Jian-Ming; Acta Crystallographica Section E 61 (2005) o2330–o2331; doi:10.1107/S1600536805020143

data_2206507
_publ_section_title
2-[3-(2-Cyano-2-propyl)-5-(1,2,4-triazol-1-yl)phenyl]-2-methylpropiononitrile
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2330
_journal_page_last               o2331
_journal_paper_doi               10.1107/S1600536805020143
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C17 H19 N5 '
_chemical_formula_sum            'C17 H19 N5'
_chemical_formula_weight         293.37
_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'
_cell_angle_alpha                90
_cell_angle_beta                 121.1810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9107(8)
_cell_length_b                   11.2522(3)
_cell_length_c                   18.9011(7)
_cell_measurement_reflns_used    10339
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     3258.9(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>, 2003)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16052
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.37
_refine_ls_extinction_coef       18E1(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3197
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0057Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                2348
_reflns_number_total             3748
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6540.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C17 H19 N5 '
_cod_database_code               2206507
_cod_database_fobs_code          2206507