Two crystal polymorphs of a flavonoid from <i>Melicope ellyrana</i>
Smith, Graham; Bartley, John P.; Wang, Ertong; Bott, Raymond C.; Acta Crystallographica Section C 57 (2001) 1336–1337; doi:10.1107/S0108270101013695

data_2012353
_publ_section_title
;
 Two crystal polymorphs of a flavonoid from <i>Melicope ellyrana</i>
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1336
_journal_page_last               1337
_journal_paper_doi               10.1107/S0108270101013695
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C23 H24 O8'
_chemical_formula_moiety         'C23 H24 O8'
_chemical_formula_sum            'C23 H24 O8'
_chemical_formula_weight         428.42
_chemical_name_systematic
;
4',5-dihydroxy-3,3',8-trimethoxy-7-(3-methylbut-2-enyloxy)flavone
;
_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                90.00
_cell_angle_beta                 111.979(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.238(4)
_cell_length_b                   11.053(5)
_cell_length_c                   14.426(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      20.1
_cell_volume                     2105.3(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1999a)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1999b)'
_computing_molecular_graphics    'PLATON for Windows (Spek, 1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .0259
_diffrn_reflns_av_sigmaI/netI    .0903
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3865
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        .3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .30
_refine_diff_density_max         .219
_refine_diff_density_min         -.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .947
_refine_ls_R_factor_all          .1671
_refine_ls_R_factor_gt           .0483
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0873P)^2^+0.3178P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1795
_reflns_number_gt                1532
_reflns_number_total             3709
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1324.cif
_cod_data_source_block           I
_cod_original_cell_volume        2105.3(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012353