Crystal structures of two 2,3-diethylnaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione derivatives
Forsyth, Craig M.; Francis, Craig L.; Acta Crystallographica Section E 73 (2017) 1125–1129; doi:10.1107/S2056989017009641

data_2242230
_publ_section_title
;
 Crystal structures of two
 2,3-diethylnaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione derivatives
;
_journal_coeditor_code           ZS2382
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1125
_journal_page_last               1129
_journal_paper_doi               10.1107/S2056989017009641
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C20 H16 N2 O4'
_chemical_formula_moiety         'C20 H16 N2 O4 [+ solvent]'
_chemical_formula_sum            'C20 H16 N2 O4'
_chemical_formula_weight         348.35
_chemical_melting_point_gt       507
_chemical_melting_point_lt       509
_chemical_name_common
;
2,3-Diethyl-5,12-dihydroxynaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione
;
_chemical_name_systematic
;
2,3-Diethyl-5,12-dihydroxynaphtho[2,3-<i>g</i>]quinoxaline-6,11-dione
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2529(11)
_cell_length_b                   28.2529(11)
_cell_length_c                   4.2504(3)
_cell_measurement_reflns_used    2972
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      66.8630
_cell_measurement_theta_min      4.3950
_cell_volume                     3392.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
X-SEED (Barbour, 2001)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Gemini Ultra CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10284
_diffrn_reflns_theta_full        66.738
_diffrn_reflns_theta_max         66.738
_diffrn_reflns_theta_min         4.950
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2391
_reflns_number_total             2986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2382sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        3392.8(4)
_cod_database_code               2242230
_cod_database_fobs_code          2242230
_shelx_hkl_checksum              37313
_shelx_res_checksum              87637
_shelx_fab_checksum              20061