1-Mésityl-3a-méthyl-5-phényl-3a,4-dihydro[1,2,4]oxadiazolo[4,5-<i>a</i>][1,5]benzodiazépine
Chiaroni, A.; Riche, C.; Baouid, A.; Benharref, A.; Hasnaoui, A.; Lavergne, J.-P.; Acta Crystallographica Section C 51 (1995) 1898–1900; doi:10.1107/S0108270194010358

data_2003940
_publ_contact_author
;
      Dr Claude Riche
      Institut de Chimie des Substances Naturelles
      C.N.R.S.
      91198 Gif-sur-Yvette CEDEX
      France
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_publ_section_title
1-M\'esityl-3a-m\'ethyl-5-ph\'enyl-3a,4-dihydro[1,2,4]oxadiazolo[4,5-<i>a</i>][1,5]benzodiaz\'epine
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1898
_journal_page_last               1900
_journal_paper_doi               10.1107/S0108270194010358
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
synth\`ese chimique
;
_chemical_formula_moiety         'C26 H25 N3 O'
_chemical_formula_sum            'C26 H25 N3 O'
_chemical_formula_weight         395.51
_chemical_name_systematic
;
1-m\'esityl-3a-m\'ethyl-5-ph\'enyl-3,3a,4,11-t\'etrahydro-3H-[1,2,4]
oxadiazolo [4,5-a] [1,5] benzodiaz\'epine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           International_Tables_Vol_IV_table_2.2B
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.521(3)
_cell_length_b                   15.367(6)
_cell_length_c                   16.892(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      9.6
_cell_volume                     2211.9(14)
_computing_data_collection       'Philips  PW1100/20 software 1974'
_computing_data_reduction        'PHIL (Riche, 1981)'
_computing_molecular_graphics    'R3M  (Riche,1983)  ORTEP (Johnson, 1965)'
_computing_publication_material  'ACTACIF (Riche, 1992)'
_computing_structure_refinement  'SHELX76   (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86  (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW100 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2222
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_description       prism
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.02
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           userbloc
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1909
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/(\s^2^(F) )'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          1914
_reflns_number_total             2222
_reflns_observed_criterion       refl_observed_if_I_>_3.0_sigma(I)
_cod_data_source_file            pa1141.cif
_cod_data_source_block           benzo
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2003940