A second polymorph of (+)-pinoresinol–dioxane (1/1)
Stomberg, Rolf; Langer, Vratislav; Lundquist, Knut; Acta Crystallographica Section E 60 (2004) o81–o83; doi:10.1107/S1600536803027806

data_2203084
_publ_section_title
;
 A second polymorph of (+)-pinoresinol--dioxane (1/1)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o81
_journal_page_last               o83
_journal_paper_doi               10.1107/S1600536803027806
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C20 H22 O6, C4 H8 O2'
_chemical_formula_moiety         'C20 H22 O6, C4 H8 O2'
_chemical_formula_sum            'C24 H30 O8'
_chemical_formula_weight         446.48
_chemical_name_systematic
;
(+)-pinoresinol--dioxane (1/1)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.836(3)
_cell_length_b                   7.8011(14)
_cell_length_c                   17.923(7)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      19.85
_cell_volume                     1090.6(6)
_computing_cell_refinement       TEXRAY
_computing_data_collection
'TEXRAY (Molecular Structure Corporation, 1985)'
_computing_data_reduction        TEXRAY
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-6'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2240
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.353
_refine_ls_abs_structure_details 'not determined'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         2079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1220P)^2^+0.0693P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1772
_reflns_number_gt                1616
_reflns_number_total             2079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6275.cif
_cod_data_source_block           I
_cod_original_cell_volume        1090.5(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203084
_cod_database_fobs_code          2203084