Redetermination of the Diels–Alder diadduct of 1,4-benzoquinone and cyclopentadiene: 1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydroanthracene-9,10-dione
Andrey A. Yakovenko; Fedor M. Dolgushin; Acta Crystallographica Section E 61 (2005) o1178–o1179; doi:10.1107/S1600536805009311

data_2205605
_publ_section_title
;
 Redetermination of the Diels--Alder diadduct of 1,4-benzoquinone and
 cyclopentadiene:
 1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydroanthracene-9,10-dione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1178
_journal_page_last               o1179
_journal_paper_doi               10.1107/S1600536805009311
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C16 H16 O2'
_chemical_formula_moiety         'C16 H16 O2'
_chemical_formula_sum            'C16 H16 O2'
_chemical_formula_weight         240.29
_chemical_name_systematic
;
1,4:5,8-dimethano-1,1a,4,4a,5,5a,8,8a-octahydroanthracene-9,10-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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 110.278(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.909(4)
_cell_length_b                   6.166(2)
_cell_length_c                   16.937(6)
_cell_measurement_reflns_used    944
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.8
_cell_volume                     1166.6(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7972
_diffrn_reflns_theta_full        28.6
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.9643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2922
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.042
_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^)+(0.1078P)^2^+0.097P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.081
_refine_ls_wR_factor_ref         0.084
_reflns_number_gt                2435
_reflns_number_total             2922
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6215.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205605
_cod_database_fobs_code          2205605