(4<i>R</i>,5<i>S</i>)-Methyl 1,3-dibenzyl-5-[(<i>R</i>)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carbonyl]-2-oxoimidazolidine-4-carboxylate
Jian Liu; Fen-Er Chen; Min-Qin Chen; Acta Crystallographica Section E 63 (2007) o4127–o4127; doi:10.1107/S1600536807045874

data_2215464
_publ_section_title
;(4<i>R</i>,5<i>S</i>)-Methyl
 1,3-dibenzyl-5-[(<i>R</i>)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carbonyl]-2-oxoimidazolidine-4-carboxylate
;
_journal_coeditor_code           EZ2097
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4127
_journal_page_last               o4127
_journal_paper_doi               10.1107/S1600536807045874
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C37 H37 N3 O5'
_chemical_formula_moiety         'C37 H37 N3 O5'
_chemical_formula_sum            'C37 H37 N3 O5'
_chemical_formula_weight         603.70
_chemical_name_systematic
;
(4R,5S)-Methyl
1,3-dibenzyl-5-[(R)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carbonyl]-
2-oxoimidazolidine-4-carboxylate
;
_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                 101.396(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.075(4)
_cell_length_b                   10.907(4)
_cell_length_c                   12.328(4)
_cell_measurement_reflns_used    793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.147
_cell_measurement_theta_min      2.515
_cell_volume                     1591.6(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8080
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.131
_refine_diff_density_min         -0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0606P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                2645
_reflns_number_total             3679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2097.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1591.5(10)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2215464
_cod_database_fobs_code          2215464