2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabiet-4-yl]-1,3,4-thiadiazol-2-yl}benzamide
Mo, Qijin; Duan, Wengui; Ma, Xianli; Huang, Jianxin; Ma, Zhen; Acta Crystallographica Section E 67 (2011) o816–o817; doi:10.1107/S1600536811007665

data_2229760
_publ_section_title
;
 2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabiet-4-yl]-1,3,4-thiadiazol-2-yl}benzamide
;
_journal_coeditor_code           LX2187
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o816
_journal_page_last               o817
_journal_paper_doi               10.1107/S1600536811007665
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H32 Cl N3 O S'
_chemical_formula_moiety         'C28 H32 Cl N3 O S'
_chemical_formula_sum            'C28 H32 Cl N3 O S'
_chemical_formula_weight         494.08
_chemical_name_common
;
2-Chloro-<i>N</i>-{5-[(4<i>R</i>,5<i>R</i>,10<i>S</i>)-dehydroabietyl]-1,3,4-
thiadiazol-2-yl}benzamide
;
_chemical_name_systematic
;
2-Chloro-<i>N</i>-{5-[(1<i>R</i>,4a<i>S</i>,10a<i>R</i>)-7-isopropyl-1,4a-
dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-1,3,4-
thiadiazol-2-yl}benzamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 107.24(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9707(16)
_cell_length_b                   31.874(6)
_cell_length_c                   10.863(2)
_cell_measurement_reflns_used    10596
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.96
_cell_volume                     2635.8(10)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2002)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2002)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXS97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0706
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16616
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details 'Flack (1983), 4741 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         10596
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                6952
_reflns_number_total             10596
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lx2187.cif
_cod_data_source_block           I
_cod_original_cell_volume        2635.7(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229760
_cod_database_fobs_code          2229760