[3-(4-Chlorophenyl)-5-methylthio-4,5-dihydro-5-isoxazolyl]acetonitrile
Kumar, N.; Vats, A.; Parmar, V. S.; Errington, W.; Acta Crystallographica Section C 52 (1996) 1239–1241; doi:10.1107/S0108270195016076

data_2004865
_publ_section_title
;
 [3-(4-Chlorophenyl)-5-methylthio-4,5-dihydro-5-isoxazolyl]acetonitrile
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1239
_journal_page_last               1241
_journal_paper_doi               10.1107/S0108270195016076
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H11 Cl N2 O S'
_chemical_formula_weight         266.74
_chemical_name_systematic
;
[3-(4-chlorophenyl)-5-thiomethyl-4,5-dihydroisoxazol-5-yl]acetonitrile
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 106.85(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.157(9)
_cell_length_b                   9.891(6)
_cell_length_c                   9.312(6)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10
_cell_volume                     1247.9(14)
_computing_cell_refinement       'Siemens P3R3 system'
_computing_data_collection       'Siemens P3R3 system'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Siemens P3R3'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2643
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   'analytical (Alcock & Marks, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.223
_refine_ls_extinction_coef       0.057(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.041
_refine_ls_goodness_of_fit_obs   1.054
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_obs          0.0304
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0394P)^2^ + 0.4474P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_obs         0.0746
_reflns_number_observed          1951
_reflns_number_total             2204
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1060.cif
_cod_data_source_block           ni1ab
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C12 H11 Cl N2 O1 S'
_cod_database_code               2004865
_cod_database_fobs_code          2004865