Two conformers of 10,11-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptene spiro-linked with homobenzoquinone epoxide
Asahara, Haruyasu; Koizumi, Takuya; Mochizuki, Eiko; Oshima, Takumi; Acta Crystallographica Section C 62 (2006) o136–o138; doi:10.1107/S0108270106002800

data_2014361
_publ_section_title
;
 Two conformers of
 10,11-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptene
 spiro-linked with homobenzoquinone epoxide
;
_journal_coeditor_code           HJ1087
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o136
_journal_page_last               o138
_journal_paper_doi               10.1107/S0108270106002800
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C23 H20 O3 '
_chemical_formula_moiety         'C23 H20 O3 '
_chemical_formula_sum            'C23 H20 O3'
_chemical_formula_weight         344.41
_chemical_melting_point          152.6(5)
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4653(3)
_cell_length_b                   14.6974(4)
_cell_length_c                   25.3890(9)
_cell_measurement_reflns_used    38732
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.6
_cell_volume                     3532.00(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_detector_area_resol_mean 8.00
_diffrn_measured_fraction_theta_full 0.9828
_diffrn_measured_fraction_theta_max 0.9828
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26252
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3955
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.0079
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1761
_reflns_number_gt                2670
_reflns_number_total             3955
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            hj1087.cif
_cod_data_source_block           IIb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '152.2-153.1' was changed to
'152.6(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '152.2-153.1' was changed to
'152.6(5)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3532.0(2)
_cod_original_sg_symbol_H-M      'P bca'
_cod_original_formula_sum        'C23 H20 O3 '
_cod_database_code               2014361