3<i>H</i>-Furo[3,4-<i>c</i>]isochromene-1,5-dione
Qadeer, Ghulam; Rama, Nasim Hasan; Hussain, Muhammad Tahir; Wong, Wai-Yeung; Acta Crystallographica Section E 62 (2006) o4022–o4023; doi:10.1107/S1600536806032399

data_2210420
_publ_section_title
;
 3<i>H</i>-Furo[3,4-<i>c</i>]isochromene-1,5-dione
;
_journal_coeditor_code           WW2041
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4022
_journal_page_last               o4023
_journal_paper_doi               10.1107/S1600536806032399
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H6 O4'
_chemical_formula_moiety         'C11 H6 O4'
_chemical_formula_sum            'C11 H6 O4'
_chemical_formula_weight         202.16
_chemical_melting_point          131
_chemical_name_common            3H-furo[3,4-c]isochromene-1,5-dione
_chemical_name_systematic
;
3H-furo[3,4-c]isochromene-1,5-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.089(3)
_cell_angle_beta                 83.871(3)
_cell_angle_gamma                62.738(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9892(13)
_cell_length_b                   8.0899(13)
_cell_length_c                   8.2075(13)
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.70
_cell_volume                     432.68(12)
_computing_cell_refinement       'SAINT (Bruker, 1999 or 2000)'
_computing_data_collection       'SMART (Bruker, 1999 or 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1966
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.128
_refine_ls_extinction_coef       0.010(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.0519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1105
_reflns_number_total             1396
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2041.cif
_cod_data_source_block           I
_cod_database_code               2210420
_cod_database_fobs_code          2210420