(1<i>R</i>,3<i>S</i>)-Methyl 3-[(<i>S</i>)-2-(hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-2,2-dimethylcyclopropanecarboxylate
Wang, Bo; Ye, Nengsheng; Li, Zhiyuan; Zhong, Jiangchun; Hou, Shicong; Acta Crystallographica Section E 65 (2009) o2474–; doi:10.1107/S1600536809035296

data_2223343
_publ_section_title
;(1<i>R</i>,3<i>S</i>)-Methyl
 3-[(<i>S</i>)-2-(hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-2,2-dimethylcyclopropanecarboxylate
;
_journal_coeditor_code           CV2590
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2474
_journal_paper_doi               10.1107/S1600536809035296
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H31 N O3'
_chemical_formula_moiety         'C25 H31 N O3'
_chemical_formula_sum            'C25 H31 N O3'
_chemical_formula_weight         393.51
_chemical_name_systematic
;
(1<i>R</i>,3<i>S</i>)-Methyl 3-[(<i>S</i>)-2-
(hydroxydiphenylmethyl)pyrrolidin-1-ylmethyl]-2,2-
dimethylcyclopropanecarboxylate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 97.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   34.736(7)
_cell_length_b                   17.729(4)
_cell_length_c                   11.013(2)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     6722(2)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41275
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9784
_exptl_absorpt_correction_T_min  0.9631
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         7960
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0632P)^2^+2.6224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                7677
_reflns_number_total             7960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2590.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2223343
_cod_database_fobs_code          2223343