1-Mésityl-6-méthyl-3a,4-propano-3a,4,5,6-tétrahydro[1,2,4]oxadiazolo[4,5-<i>a</i>][1,5]benzodiazépin-5-one
Aatif, A.; Baouid, A.; Hasnaoui, A.; Pierrot, M.; Acta Crystallographica Section C 56 (2000) e459–e460; doi:10.1107/S0108270100011689

data_2011435
_publ_section_title
1-M\'esityl-6-m\'ethyl-3a,4-propano-3a,4,5,6-t\'etrahydro[1,2,4]oxadiazolo[4,5-<i>a</i>][1,5]benzodiaz\'epin-5-one
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e459
_journal_page_last               e460
_journal_paper_doi               10.1107/S0108270100011689
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C23 H25 N3 O2'
_chemical_formula_sum            'C23 H25 N3 O2'
_chemical_formula_weight         375.47
_chemical_name_systematic
;
 ?
;
_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'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 152.698(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   14.4861(5)
_cell_length_b                   16.8720(10)
_cell_length_c                   17.9161(6)
_cell_measurement_reflns_used    14430
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.6
_cell_measurement_theta_min      1
_cell_volume                     2008.5(2)
_computing_data_collection       'KappaCCD Software (Nonius, 1997)'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_publication_material  'maxus '
_computing_structure_refinement  'maXus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3885
_diffrn_reflns_theta_max         25.8
_exptl_absorpt_coefficient_mu    .08
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             800
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .17
_refine_diff_density_min         -.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.451
_refine_ls_goodness_of_fit_ref   1.399
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2838
_refine_ls_R_factor_all          .075
_refine_ls_R_factor_gt           .050
_refine_ls_shift/su_max          .011
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^) + 0.03Fo^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .058
_refine_ls_wR_factor_ref         .057
_reflns_number_gt                2838
_reflns_number_total             3745
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qa0297.cif
_cod_data_source_block           IIIa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
28 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        2008.5(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011435
_cod_database_fobs_code          2011435