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_2242231
_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          'C30 H34 N4 O2'
_chemical_formula_moiety         'C30 H34 N4 O2'
_chemical_formula_sum            'C30 H34 N4 O2'
_chemical_formula_weight         482.61
_chemical_melting_point_gt       463.5
_chemical_melting_point_lt       464.5
_chemical_name_common
;
2,3-Diethyl-5,12-bis(piperidin-1-yl)naphtho[2,3-<i>g</i>]quinoxaline-6,11-dione
;
_chemical_name_systematic
;
2,3-Diethyl-5,12-bis(piperidin-1-yl)naphtho[2,3-<i>g</i>]quinoxaline-6,11-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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                75.102(2)
_cell_angle_beta                 77.310(2)
_cell_angle_gamma                83.321(2)
_cell_formula_units_Z            4
_cell_length_a                   11.6144(6)
_cell_length_b                   11.8249(5)
_cell_length_c                   19.0526(9)
_cell_measurement_reflns_used    8449
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.26
_cell_volume                     2462.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46624
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.963
_diffrn_reflns_theta_min         1.128
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0456P)^2^+0.4810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                7969
_reflns_number_total             11784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs2382sup1.cif
_cod_data_source_block           IV
_cod_database_code               2242231
_cod_database_fobs_code          2242231
_shelx_hkl_checksum              14531
_shelx_res_checksum              96123