3-Mésityl-6-méthyl-7-méthylthio-4-phényl-6<i>H</i>-isoxazolo[5,4-<i>e</i>][1,2,4]triazépine
Toledano, P.; Ait Itto, M. Y.; Hasnaoui, A.; Acta Crystallographica Section C 52 (1996) 1230–1232; doi:10.1107/S0108270195012741

data_2004873
_publ_section_title
3-M\'esityl-6-m\'ethyl-7-m\'ethylthio-4-ph\'enyl-6<i>H</i>-isoxazolo[5,4-<i>e</i>][1,2,4]triaz\'epine
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1230
_journal_page_last               1232
_journal_paper_doi               10.1107/S0108270195012741
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C22 H22 N4 O S'
_chemical_formula_weight         390.509
_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_type_scat_source           IntTabIV
_cell_angle_alpha                94.89(2)
_cell_angle_beta                 103.18(2)
_cell_angle_gamma                93.40(2)
_cell_formula_units_Z            2
_cell_length_a                   8.786(2)
_cell_length_b                   9.382(2)
_cell_length_c                   12.703(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.5
_cell_volume                     1012.5(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3737
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            jaune
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       parall\'el\'epip\`ede
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.23
_refine_ls_extinction_coef       'secondaire: 81(6)'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   4.47
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     255
_refine_ls_number_reflns         2147
_refine_ls_R_factor_obs          0.0558
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0568
_reflns_number_observed          2147
_reflns_number_total             3559
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            du1140.cif
_cod_data_source_block           du1140a
_cod_original_cell_volume        1012(5)
_cod_database_code               2004873