4-(5-<i>tert</i>-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole
Cui, Yongliang; Liu, Lei; Liu, Ming; Duan, Yousheng; Liu, Shangzhong; Acta Crystallographica Section E 64 (2008) o543–; doi:10.1107/S1600536808002821

data_2217745
_publ_section_title
;
 4-(5-<i>tert</i>-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole
;
_journal_coeditor_code           CV2381
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o543
_journal_paper_doi               10.1107/S1600536808002821
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H20 Cl N O S2'
_chemical_formula_moiety         'C17 H20 Cl N O S2'
_chemical_formula_sum            'C17 H20 Cl N O S2'
_chemical_formula_weight         353.91
_chemical_name_systematic
;
4-(5-tert-Butyl-1,3-dithian-2-yl)-5-chloro-2-phenyl-1,3-oxazole
 ?
;
_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'
_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                 104.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4543(15)
_cell_length_b                   26.222(5)
_cell_length_c                   9.4772(19)
_cell_measurement_reflns_used    13320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     1792.7(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5683
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3135
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2788
_reflns_number_total             3135
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2381.cif
_cod_data_source_block           I
_cod_original_cell_volume        1792.7(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217745
_cod_database_fobs_code          2217745