(–)-<i>N</i>-[(3<i>S</i>)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam
Cao, Xiu-Fang; Yu, Guang-Ao; Liu, Sheng-Hua; Meng, Xiang-Gao; Acta Crystallographica Section E 62 (2006) o4458–o4459; doi:10.1107/S1600536806030157

data_2210755
_publ_section_title
(--)-<i>N</i>-[(3<i>S</i>)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam
_journal_coeditor_code           OM2037
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4458
_journal_page_last               o4459
_journal_paper_doi               10.1107/S1600536806030157
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H30 F N O3 S'
_chemical_formula_moiety         'C22 H30 F N O3 S'
_chemical_formula_sum            'C22 H30 F N O3 S'
_chemical_formula_weight         407.53
_chemical_name_systematic
;
(-)-N-[(3S)-3-(4-Fluorophenyl-4-methyl)hexanoyl]bornane-10,2-sultam
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3245(11)
_cell_length_b                   12.7667(12)
_cell_length_c                   14.6079(14)
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.28
_cell_volume                     2112.0(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0878
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20597
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.214
_refine_ls_abs_structure_details 'Flack (1983), 1860 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0809P)^2^+0.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                4546
_reflns_number_total             5040
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2037.cif
_cod_data_source_block           I
_cod_database_code               2210755
_cod_database_fobs_code          2210755