Morusin and Morusin Dimethyl Ether
Uchida, A.; Mizutani, H.; Ohshima, S.; Oonishi, I.; Hano, Y.; Fukai, T.; Nomura, T.; Acta Crystallographica Section C 52 (1996) 1713–1716; doi:10.1107/S0108270196001382

data_2005139
_publ_section_title
;
 Morusin and Morusin Dimethyl Ether
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1713
_journal_page_last               1716
_journal_paper_doi               10.1107/S0108270196001382
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C27 H28 O6'
_chemical_formula_weight         448.49
_chemical_name_common            morusindimethylether
_chemical_name_systematic
;2-(2,4-dimethoxyphenyl)-5-hydroxy-3-(3-methyl-2-butenyl)-4H-6,6-dimethylpyrano-
[2,3-h]-1-benzopyran-4-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                99.87(2)
_cell_angle_beta                 103.31(2)
_cell_angle_gamma                105.73(1)
_cell_formula_units_Z            2
_cell_length_a                   11.326(2)
_cell_length_b                   11.806(2)
_cell_length_c                   9.688(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      59
_cell_volume                     1175.0(4)
_computing_cell_refinement
'MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_collection
'MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXL86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'RIGAKU AFC-6 four-circle diffractometer'
_diffrn_measurement_method       'Profile data from \w-2\q'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3712
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_min         4.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.380
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.699
_refine_ls_goodness_of_fit_obs   0.693
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.699
_refine_ls_restrained_S_obs      0.693
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_obs          0.0495
_refine_ls_shift/esd_max         -0.032
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.1507P)^2^ + 0.5679P]
where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1539
_refine_ls_wR_factor_obs         0.1422
_reflns_number_observed          3265
_reflns_number_total             3712
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1170.cif
_cod_data_source_block           II
_cod_database_code               2005139