(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-2-Benzyl-<i>N</i>-(<i>tert</i>-butoxycarbonyl)-3-hydroxy-4,5-dimethylpyrrolidine at 133 K
Bats, Jan W.; Heinrich, Timo; Reggelin, Michael; Acta Crystallographica Section C 54 (1998) IUC9800033–; doi:10.1107/S010827019809951X

data_2007474
_publ_section_title
;(2<i>S</i>,3<i>R</i>,4<i>R</i>,5<i>R</i>)-2-Benzyl-<i>N</i>-(<i>tert</i>-butoxycarbonyl)-3-hydroxy-4,5-dimethylpyrrolidine
 at 133 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800033
_journal_paper_doi               10.1107/S010827019809951X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C18 H27 N O3'
_chemical_formula_weight         305.42
_chemical_name_systematic
;
 (2S,3R,4R,5R)-2-benzyl-N-(tert-butyloxycarbonyl)-3-hydroxy-
 4,5-dimethyl-pyrrolidine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_type_scat_source
International_Tables_for_Xray_Crystallography_(Vol.IV)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2771(10)
_cell_length_b                   11.3895(11)
_cell_length_c                   13.715(2)
_cell_measurement_reflns_used    333
_cell_measurement_temperature    133
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1761.6(3)
_computing_cell_refinement       SMART_(Siemens,_1995)
_computing_data_collection       SMART_(Siemens,_1995)
_computing_data_reduction        SAINT_(Siemens,_1995)
_computing_molecular_graphics    XP_in_SHELXTL_(Sheldrick,_1996)
_computing_publication_material  BTABLE_PTABLE_CIF_in_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SHELXS,_Sheldrick,_1996)
_diffrn_measurement_device       SIEMENS_SMART
_diffrn_measurement_method       \w
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26770
_diffrn_reflns_theta_max         29.94
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  540
_diffrn_standards_number         488
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.2262
_refine_diff_density_min         -0.1180
_refine_ls_abs_structure_details
;
 The absolute configuration of the compound has been established by
 the known 2S-configuration.
;
_refine_ls_abs_structure_Flack   -0.1(6)
_refine_ls_extinction_coef       0.0000017(5)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1967)
_refine_ls_goodness_of_fit_obs   1.475
_refine_ls_hydrogen_treatment    H_atoms_refined_isotropically
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2663
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.043
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0009 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .037
_reflns_number_observed          2663
_reflns_number_total             2672
_reflns_observed_criterion       I>0.0\s(I)
_cod_data_source_file            qa0042.cif
_cod_data_source_block           hei347
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0009
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0009 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1761.6(4)
_cod_database_code               2007474