(+)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,<i>R</i>~S~)-4-Hydroxy-2-{<i>N</i>-[(<i>R</i>)-1-Hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoylmethyl}-3-methyl-1-azabicyclo[3.3.0]octane at 153K
Heinrich, Timo; Reggelin, Michael; Bats, Jan W.; Acta Crystallographica Section C 55 (1999) IUC9900131–; doi:10.1107/S0108270199098492

data_2009173
_publ_section_title
;(+)-(2<i>S</i>,3<i>S</i>,4<i>S</i>,5<i>S</i>,<i>R</i>~S~)-4-Hydroxy-2-{<i>N</i>-[(<i>R</i>)-1-Hydroxy-3-methylbut-2-yl]-4-methylphenylsulfonimidoylmethyl}-3-methyl-1-azabicyclo[3.3.0]octane
 at 153K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900131
_journal_paper_doi               10.1107/S0108270199098492
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C21 H34 N2 O3 S'
_chemical_formula_weight         394.56
_chemical_name_systematic
;
(+)-(2S,3S,4S,5S,R~S~)-2-{N-[(R)-1-Hydroxy-3-methylbut-2-yl]-4-methylphenyl-
sulfonimidoylmethyl}-4-hydroxy-3-methyl-1-azabicyclo[3.3.0]octane
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.804(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1295(11)
_cell_length_b                   13.7607(13)
_cell_length_c                   10.0224(19)
_cell_measurement_reflns_used    181
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1067.5(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_publication_material  'CIF in SHELXTL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       \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  0.086
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17906
_diffrn_reflns_theta_full        29.49
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  540
_diffrn_standards_number         196
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.605
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.13(8)
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                4666
_reflns_number_total             5710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0109.cif
_cod_data_source_block           hei645
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2009173
_cod_database_fobs_code          2009173