({-})-(1<i>S</i>,4<i>S</i>,6<i>R</i>,8<i>R</i>)-[11,11-Dimethyl-5-(4-tolylsulfonyl)-3-oxa-5-azatricyclo[6.2.1.0^1,6^]undec-4-yl](phenyl)methanone
Kwang-Youn Ko; Hoseop Yun; Acta Crystallographica Section E 63 (2007) o4712–o4712; doi:10.1107/S1600536807056917

data_2216721
_publ_section_title
({-})-(1<i>S</i>,4<i>S</i>,6<i>R</i>,8<i>R</i>)-[11,11-Dimethyl-5-(4-tolylsulfonyl)-3-oxa-5-azatricyclo[6.2.1.0^1,6^]undec-4-yl](phenyl)methanone
_journal_coeditor_code           PV2042
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4712
_journal_page_last               o4712
_journal_paper_doi               10.1107/S1600536807056917
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H29 N O4 S'
_chemical_formula_moiety         'C25 H29 N O4 S'
_chemical_formula_sum            'C25 H29 N O4 S'
_chemical_formula_weight         439.55
_chemical_name_systematic
;
(-)-(1<i>S</i>,4<i>S</i>,6<i>R</i>,8<i>R</i>)-[11,11-Dimethyl-5-(4-\
tolylsulfonyl)-3-oxa-5-azatricyclo[6.2.1.0^1,6^]undec-4-yl](phenyl)methanone
;
_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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.60966(14)
_cell_length_b                   17.0902(4)
_cell_length_c                   20.1206(5)
_cell_measurement_reflns_used    19715
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     2272.83(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2005)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2005)'
_computing_molecular_graphics
'locally modified version of ORTEP (Johnson, 1965)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-axis RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(NUMABS; Higashi, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.215
_refine_ls_abs_structure_details 'Flack (1983), 2231 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_coef       0.0102(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                4683
_reflns_number_total             5215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2042.cif
_cod_data_source_block           I
_cod_database_code               2216721
_cod_database_fobs_code          2216721