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_2005138
_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            'C25 H24 O6'
_chemical_formula_weight         420.44
_chemical_name_common            morusin
_chemical_name_systematic
;2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-methyl-2-butenyl)-4H-6,6-dimethylpyrano-
[2,3-h]-1-benzopyran-4-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 111.945(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0672(8)
_cell_length_b                   17.6850(12)
_cell_length_c                   12.0475(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      57
_cell_volume                     2187.1(3)
_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    0.0271
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3463
_diffrn_reflns_theta_max         62.49
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       Prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.787
_refine_ls_goodness_of_fit_obs   0.778
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.787
_refine_ls_restrained_S_obs      0.778
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_obs          0.0605
_refine_ls_shift/esd_max         -0.022
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.1678P)^2^ + 2.4812P] where
P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.2162
_refine_ls_wR_factor_obs         0.1848
_reflns_number_observed          2639
_reflns_number_total             3463
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1170.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005138