A Naphthofuranoquinone
Farrugia, L. J.; Scott, C. F.; Peacock, R. D.; Acta Crystallographica Section C 52 (1996) 1310–1311; doi:10.1107/S010827019501660X

data_2004861
_publ_section_title
;
 A Naphthofuranoquinone
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1310
_journal_page_last               1311
_journal_paper_doi               10.1107/S010827019501660X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C20 H10 O3'
_chemical_formula_sum            'C20 H10 O3'
_chemical_formula_weight         298.28
_chemical_name_systematic
;
Dinaphtho[2,1-b.2',3'-d]furan-8-13-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4660(10)
_cell_length_b                   6.1280(10)
_cell_length_c                   39.841(9)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      8.5
_cell_volume                     1334.5(4)
_computing_cell_refinement       'CAD-4 Express Software'
_computing_data_collection       'CAD-4 Express Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics
'locally modified version of ORTEPII (Johnson, 1976; Mallinson & Muir, 1985)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      292(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            1430
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details 'Flack (1983) parameter = 0(3)'
_refine_ls_abs_structure_Flack   -0.(3)
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         1426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.00005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0553P)^2^ + 0.6156P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1400
_refine_ls_wR_factor_obs         0.1016
_reflns_number_observed          1068
_reflns_number_total             1430
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            cf1045.cif
_cod_data_source_block           camp1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2004861