3-Phenyl-1,3(4<i>H</i>)-benzoselenazine-2,4(3<i>H</i>)-dione
Fong, M. C.; Gable, R. W.; Schiesser, C. H.; Acta Crystallographica Section C 51 (1995) 1333–1335; doi:10.1107/S0108270194014563

data_2003693
_publ_section_title
;
 3-Phenyl-1,3(4<i>H</i>)-benzoselenazine-2,4(3<i>H</i>)-dione
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1333
_journal_page_last               1335
_journal_paper_doi               10.1107/S0108270194014563
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C14 H9 N O2 Se'
_chemical_formula_weight         302.18
_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           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8054(10)
_cell_length_b                   5.0922(10)
_cell_length_c                   20.0693(13)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      41.7
_cell_measurement_theta_min      26.6
_cell_volume                     1206.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 MachS'
_diffrn_measurement_method       '\w/2\q '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            3810
_diffrn_reflns_theta_max         75.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.159
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   'analytical (indexed crystal faces)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.618
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_method
;
F~c~^*^ = kF~c~[1 + 0.001\cF~c~^2^\l^3^/sin(2\q)]
;
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2487
_refine_ls_R_factor_obs          0.0333
_refine_ls_shift/esd_max         -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~^2^) + (0.0552P)^2^ + 0.3368P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0894
_reflns_number_observed          2427
_reflns_number_total             2487
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            kh1013.cif
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_cod_database_code               2003693