An asatone-type neolignan and its photocage product
Yoshihara, Ryouko; Mori, Kazuki; Nishiyama, Shigeru; Yamamura, Syousuke; Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 55 (1999) 1144–1147; doi:10.1107/S0108270199004205

data_2008701
_publ_section_title
;
 An asatone-type neolignan and its photocage product
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1144
_journal_page_last               1147
_journal_paper_doi               10.1107/S0108270199004205
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C24 H28 O10'
_chemical_formula_sum            'C24 H28 O10'
_chemical_formula_weight         476.48
_chemical_melting_point          436
_chemical_name_common
;
2,2,8,8-tetramethoxy-1a,9-bis(methylacrylato)-
1,4-etheno-octahydronaphthalene-6-ene-3,7-dione
;
_chemical_name_systematic
;
dimethyl 8,8-dimethoxy-7-oxo-1,4-(1,1-dimethoxy-2-oxoethano)-
1,4,4a,7,8,8a-hexahydronaphthalene-2,4a-diyldiacrylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.827(6)
_cell_angle_beta                 104.757(7)
_cell_angle_gamma                84.810(8)
_cell_formula_units_Z            4
_cell_length_a                   16.014(2)
_cell_length_b                   16.0970(10)
_cell_length_c                   9.7547(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.6
_cell_volume                     2413.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      248
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9688
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9330
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00297|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                8150
_reflns_number_total             9330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1086.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H28 O10 '
_cod_database_code               2008701