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_2008702
_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          461
_chemical_name_systematic
;
dimethyl 6,6,12,12-tetramethoxy-5,11-dioxotetracyclo[6.2.2.0^3,10^.0^4,9^]
dodecane-2,9-diyldiacrylate
;
_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'
_cell_angle_alpha                90
_cell_angle_beta                 94.31(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.356(3)
_cell_length_b                   8.659(3)
_cell_length_c                   17.271(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    248
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.3
_cell_volume                     2290.0(11)
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4619
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.571
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4465
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.063
_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) + 0.00449|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                3772
_reflns_number_total             4465
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oa1086.cif
_cod_data_source_block           II
_cod_original_cell_volume        2289.8(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C24 H28 O10 '
_cod_database_code               2008702