Diethyl 1-(<i>p</i>-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
Usman, Anwar; Razak, Ibrahim Abdul; Chantrapromma, Suchada; Fun, Hoong-Kun; Ray, Jayanta Kumar; Das Adhikari, Sujit; Datta, Bishnu Pada; Acta Crystallographica Section C 57 (2001) 1441–1442; doi:10.1107/S010827010101681X

data_2012398
_publ_section_title
;
 Diethyl
 1-(<i>p</i>-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1441
_journal_page_last               1442
_journal_paper_doi               10.1107/S010827010101681X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H20 F N O5 S'
_chemical_formula_moiety         'C20 H20 F N O5 S'
_chemical_formula_sum            'C20 H20 F N O5 S'
_chemical_formula_weight         405.43
_chemical_name_systematic
;
Diethyl 1-(p-fluorophenyl)-5-oxo-3-(2-thienyl)pyrrolidine-2,2-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.7040(10)
_cell_angle_beta                 92.6590(10)
_cell_angle_gamma                115.8560(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6560(2)
_cell_length_b                   10.11950(10)
_cell_length_c                   12.3126(2)
_cell_measurement_reflns_used    3864
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      1.82
_cell_volume                     983.58(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 1990)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .979
_diffrn_measured_fraction_theta_max .979
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0447
_diffrn_reflns_av_sigmaI/netI    .0773
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5604
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .205
_exptl_absorpt_correction_T_max  .9679
_exptl_absorpt_correction_T_min  .9188
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             424
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .16
_refine_diff_density_max         .349
_refine_diff_density_min         -.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .945
_refine_ls_R_factor_all          .0778
_refine_ls_R_factor_gt           .0586
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.096P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1491
_refine_ls_wR_factor_ref         .1608
_reflns_number_gt                2358
_reflns_number_total             3391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1510.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2012398
_cod_database_fobs_code          2012398