10-Phenyl-6b,7,8,9,9a,10-hexahydro-6<i>H</i>-cyclopenta[4,5]pyrano[3,2-<i>c</i>]chromen-6,9-dione
Qiao, Zhen; Liu, Li; Wang, Dong; Acta Crystallographica Section E 67 (2011) o855–; doi:10.1107/S1600536811006192

data_2229680
_publ_section_title
;
 10-Phenyl-6b,7,8,9,9a,10-hexahydro-6<i>H</i>-cyclopenta[4,5]pyrano[3,2-<i>c</i>]chromen-6,9-dione
;
_journal_coeditor_code           HG2800
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o855
_journal_paper_doi               10.1107/S1600536811006192
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H16 O4'
_chemical_formula_moiety         'C21 H16 O4'
_chemical_formula_sum            'C21 H16 O4'
_chemical_formula_weight         332.34
_chemical_name_common
;
10-Phenyl-6b,7,8,9,9a,10-hexahydro-6<i>H</i>-
cyclopenta[4,5]pyrano[3,2-<i>c</i>]chromen-6,9-dione
;
_chemical_name_systematic
;
16-phenyl-8,17-dioxatetracyclo[8.7.0.0^2,7^.0^11,15^]heptadeca-
1(10),2(7),3,5-tetraene-9,14-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.295(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1672(14)
_cell_length_b                   8.6538(14)
_cell_length_c                   19.899(3)
_cell_measurement_reflns_used    4768
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.02
_cell_volume                     1578.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 2007)'
_computing_data_collection       'CrystalClear (Rigaku, 2007)'
_computing_data_reduction        'CrystalClear (Rigaku, 2007)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13128
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.9532
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.41
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0704P)^2^+0.6329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                3469
_reflns_number_total             3608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2800.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229680
_cod_database_fobs_code          2229680