Crystal structure of 4-hydroxynaphtho[2,3-b]benzofuran-6,11-dione, C16H8O4
Luo, Peng; Chittiboyina, Amar G.; Pan, Wei-Gao; Wei, Wan-Xing; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 565–567; doi:10.1515/ncrs-2019-0809

data_8105219
_publ_section_title
;
 Crystal structure of 4-hydroxynaphtho[2,3-b]benzofuran-6,11-dione,
 C16H8O4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              565
_journal_page_last               567
_journal_paper_doi               10.1515/ncrs-2019-0809
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C16 H8 O4'
_chemical_formula_sum            'C16 H8 O4'
_chemical_formula_weight         264.22
_chemical_melting_point          536
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.121(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.71330(10)
_cell_length_b                   9.7214(4)
_cell_length_c                   15.5765(6)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.51
_cell_measurement_theta_min      2.85
_cell_volume                     559.08(3)
_computing_cell_refinement       'Bruker SAINT[1]'
_computing_data_collection       'Bruker APEX2[1]'
_computing_data_reduction        'Bruker SAINT[1]'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)[3]'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)[2]'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4922
_diffrn_reflns_point_group_measured_fraction_full 0.836
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.702
_diffrn_reflns_theta_min         4.548
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 714 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.50(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1904
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0969P)^2^+0.0283P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.661
_reflns_Friedel_fraction_full    0.681
_reflns_Friedel_fraction_max     0.662
_reflns_number_gt                1848
_reflns_number_total             1904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0809_suppl.cif
_cod_data_source_block           n
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               8105219
_shelx_shelxl_version_number     2014/7