Two 1,5-Disubstituted Proline Esters
Soave, Raffaella; Roversi, Pietro; Destro, Riccardo; Acta Crystallographica Section C 53 (1997) 933–936; doi:10.1107/S0108270197001248

data_2006335
_publ_section_title
;
 Two 1,5-Disubstituted Proline Esters
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              933
_journal_page_last               936
_journal_paper_doi               10.1107/S0108270197001248
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C25 H31 N O5'
_chemical_formula_moiety         'C25 H31 N O5'
_chemical_formula_sum            'C25 H31 N O5'
_chemical_formula_weight         425.51
_chemical_name_systematic
;
(2S)-cis-1-benzyloxycarbonyl-(5R)-(2S-hydroxyphenylethyl)-proline tert-butyl
ester
;
_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
_cell_angle_beta                 118.870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7350(10)
_cell_length_b                   9.6830(10)
_cell_length_c                   11.9850(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.98
_cell_measurement_theta_min      14.94
_cell_volume                     1192.6(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16790
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        4.37
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .24
_refine_diff_density_max         .159
_refine_diff_density_min         -.107
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.2(7)
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_obs          .0299
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0552P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         .0802
_reflns_number_observed          3651
_reflns_number_total             4204
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1080.cif
_cod_data_source_block           PTBEA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0552P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0552P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006335