1,4-Diallylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
Mustaphi, N. E.; Ferfra, S.; Essassi, E. M.; Pierrot, M.; Acta Crystallographica Section E 57 (2001) o176–o177; doi:10.1107/S1600536801001076

data_2200119
_publ_section_title
;
 1,4-Diallylquinoxaline-2,3(1<i>H</i>,4<i>H</i>)-dione
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o176
_journal_page_last               o177
_journal_paper_doi               10.1107/S1600536801001076
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C14 H14 N2 O2'
_chemical_formula_sum            'C14 H14 N2 O2'
_chemical_formula_weight         242.28
_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                90.0
_cell_angle_beta                 117.883(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.3000(5)
_cell_length_b                   15.2215(5)
_cell_length_c                   9.7195(5)
_cell_measurement_reflns_used    8419
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      1
_cell_volume                     1216.16(10)
_computing_data_collection       'KappaCCD Reference Manual (Nonius, 1998)'
_computing_data_reduction        'DENZO and SCALEPAK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  maXus
_computing_structure_refinement  'maxus (Mackay et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
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_diffrn_measurement_method       '\f scan'
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  .040
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_max         26.29
_exptl_absorpt_coefficient_mu    .09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .20
_refine_diff_density_max         .17
_refine_diff_density_min         -.14
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    noref
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_refine_ls_shift/su_mean         .004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(\s^2^(Fo^2^)+0.03Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .064
_refine_ls_wR_factor_ref         .064
_reflns_number_gt                1939
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_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6031.cif
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_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
18 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        1216.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200119
_cod_database_fobs_code          2200119