1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione.
Uppu, Rao M.; Fronczek, Frank R.; IUCrData 8 (2023) x221223–; doi:10.1107/S2414314622012238

data_1569784
_publ_section_title
;
 1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione.
;
_journal_coeditor_code           HB4421
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x221223
_journal_paper_doi               10.1107/S2414314622012238
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'C10 H6 N4 O2'
_chemical_formula_moiety         'C10 H6 N4 O2'
_chemical_formula_sum            'C10 H6 N4 O2'
_chemical_formula_weight         214.19
_chemical_name_common            alloxazine
_chemical_name_systematic
;
1<i>H</i>-Benzo[<i>g</i>]pteridine-2,4-dione
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                70.483(2)
_cell_angle_beta                 84.150(2)
_cell_angle_gamma                84.208(3)
_cell_formula_units_Z            2
_cell_length_a                   5.8027(2)
_cell_length_b                   7.5404(3)
_cell_length_c                   10.1345(4)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      69.08
_cell_measurement_theta_min      4.64
_cell_volume                     414.72(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      90.0(5)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6802
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.357
_diffrn_reflns_theta_min         4.641
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2001)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       plate
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         6802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4832
_reflns_number_total             6802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4421.cif
_cod_data_source_block           I
_cod_database_code               1569784
_shelx_estimated_absorpt_t_min   0.892
_shelx_estimated_absorpt_t_max   0.979
_shelx_hkl_checksum              79704
_shelx_res_checksum              91073