(3<i>R</i>*,4<i>R</i>*)-3-Isopropyl-4-phenylazetidin-2-one at 150K
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 848–849; doi:10.1107/S0108270100005874

data_2011094
_publ_section_title
;
 (3<i>R</i>*,4<i>R</i>*)-3-Isopropyl-4-phenylazetidin-2-one at 150K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              848
_journal_page_last               849
_journal_paper_doi               10.1107/S0108270100005874
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H15 N O'
_chemical_formula_sum            'C12 H15 N O'
_chemical_formula_weight         189.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.358(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7505(9)
_cell_length_b                   5.7579(3)
_cell_length_c                   24.941(2)
_cell_measurement_reflns_used    5017
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.53
_cell_volume                     2052.1(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990)'
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_max .958
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'omega scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5017
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    .078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut plate'
_exptl_crystal_F_000             816
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .06
_refine_diff_density_max         .28
_refine_diff_density_min         -.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.95
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2274
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          .0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '1/[\s^2^~cs~ + (0.010I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .088
_reflns_number_gt                1896
_reflns_number_total             2274
_reflns_threshold_expression     'I >2.00\s~I~'
_cod_data_source_file            de1130.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value ' mixed ' changed to 'mixed'
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 

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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011094