(2<i>RS</i>)-4,4-Dimethyl-2-[(1<i>SR</i>)-1-phenylethyl]-1-pyrrolidinol
Bernardinelli, G.; Oppolzer, W.; Spivey, A. C.; Acta Crystallographica Section C 51 (1995) 529–530; doi:10.1107/S0108270194009686

data_2003293
_publ_section_title
;
 (2<i>RS</i>)-4,4-Dimethyl-2-[(1<i>SR</i>)-1-phenylethyl]-1-pyrrolidinol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              529
_journal_page_last               530
_journal_paper_doi               10.1107/S0108270194009686
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        ' from diethyl ether/pentane (1:1) solution'
_chemical_formula_moiety         'C14 H21 N O'
_chemical_formula_sum            'C14 H21 N O'
_chemical_formula_weight         219.3
_chemical_melting_point          .358E-305
_chemical_name_systematic
' (2RS,1'SR)-4,4-Dimethyl-1-hydroxy-2-[1'-phenethyl]pyrrolidine'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'IntTabIV Tables 2.2B, 2.3.1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 110.293(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   10.579(2)
_cell_length_b                   11.618(2)
_cell_length_c                   11.886(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     1370.2(5)
_computing_cell_refinement       ' Xtal LATCON (Hall, Flack & Stewart, 1992)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'Xtal STARTX SORTRF'
_computing_molecular_graphics    'Xtal ORTEP'
_computing_publication_material  'Xtal CIFIO'
_computing_structure_refinement  'Xtal CRYLSQ'
_computing_structure_solution    'MULTAN87 (Main et al., 1987)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Stoe Stadi-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7093
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_av_sigmaI/netI    .188
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2209
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        10
_diffrn_standards_interval_time  45
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       prism
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .335
_refine_diff_density_min         -.481
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       1392(388)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   2.107
_refine_ls_goodness_of_fit_obs   2.89
_refine_ls_hydrogen_treatment    'refxyz for all non-methyl H atoms'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     182
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .162
_refine_ls_R_factor_obs          .071
_refine_ls_shift/esd_max         0.0065
_refine_ls_shift/esd_mean        0.48E-3
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .047
_refine_ls_wR_factor_obs         .044
_reflns_number_observed          993
_reflns_number_total             1931
_reflns_observed_criterion       refl_observed_if_F_>_4.0_sigma(F)
_cod_data_source_file            pa1132.cif
_cod_data_source_block           SPIV
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-01-27

 Moving the _atom_type_scat_dispersion_real and
 _atom_type_scat_dispersion_imag data items into the _atom_type
 loop.

 Antanas Vaitkus,
 2017-01-11
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003293