Methyl 1-Benzyl-3-cyclohexyl-2-oxopyrrolidine-2-carboxylate
Ben Amor, Fatma; Beltaif, Imen; Besbes, Rafâa; Amri, Hassen; Acta Crystallographica Section C 53 (1997) 1919–1921; doi:10.1107/S0108270197010287

data_2006787
_publ_contact_author
;
Pr. Fatma Ben Amor
Departement de Chimie
Faculte des Sciences
1060 Campus Universitaire
Tunis
Tunisie
;
_publ_section_title
;
 Methyl 1-Benzyl-3-cyclohexyl-2-oxopyrrolidine-2-carboxylate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1919
_journal_page_last               1921
_journal_paper_doi               10.1107/S0108270197010287
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C19 H25 N O3'
_chemical_formula_structural     (2-3,C6H11-C2H3O2-N-C7H7)C4H4NO
_chemical_formula_sum            'C19 H25 N O3'
_chemical_formula_weight         315.40
_chemical_name_systematic
;
 \a-Cyclohexyl-\b-Methoxycarbonyl-\g-Lactame
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.65(2)
_cell_angle_beta                 91.92(3)
_cell_angle_gamma                96.51(3)
_cell_formula_units_Z            2
_cell_length_a                   6.286(2)
_cell_length_b                   7.698(2)
_cell_length_c                   18.144(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     871.7(4)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macicek & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3323
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        16.7
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plaquette
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.038(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3071
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_restrained_S_obs      1.150
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_obs          .0532
_refine_ls_shift/esd_max         0.043
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0815P)^2^+0.0593P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1503
_refine_ls_wR_factor_obs         .1219
_reflns_number_observed          1830
_reflns_number_total             3071
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1182.cif
_cod_data_source_block           amri1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0815P)^2^+0.0593P] where P=(F~o~^2^+2F~c~^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^(F~o~^2^)+(0.0815P)^2^+0.0593P] where
P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2006787