(3aS,3bR,6R,7aR)-2-Benzyl-1,2,3a,3b,4,7a-hexahydro-6-phenyl-3,5-dioxa- 2,6a-diazacyclopenta[a]pentalen-7-one
Chiaroni, Angèle; Deyine, Abdallah; Griffard-Brunet, Dominique; Langlois, Nicole; Riche, Claude; Acta Crystallographica, Section C: Crystal Structure Communications 51 (1995) 91–93; doi:10.1107/S0108270194007316

data_2003179
_publ_section_title
;
(3aS,3bR,6R,7aR)-2-Benzyl-1,2,3a,3b,4,7a-hexahydro-6-phenyl-3,5-dioxa-
2,6a-diazacyclopenta[a]pentalen-7-one
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              91
_journal_page_last               93
_journal_paper_doi               10.1107/S0108270194007316
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C20 H20 N2 O3'
_chemical_formula_sum            'C20 H20 N2 O3'
_chemical_formula_weight         336.39
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
International_Tables_for_X-ray_Crystallography_(1974
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.607(2)
_cell_length_b                   10.954(3)
_cell_length_c                   27.452(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      11.3
_cell_volume                     1686.1(11)
_diffrn_measurement_device       'Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1807
_diffrn_reflns_theta_max         67.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  166
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     ?
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     306
_refine_ls_number_reflns         1676
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) +  0.0023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          1678
_reflns_number_total             1807
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0023F^2^]' 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) + 0.0023F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003179