The racemate of pinoresinol
Stomberg, Rolf; Langer, Vratislav; Li, Shiming; Lundquist, Knut; Acta Crystallographica Section E 57 (2001) o692–o694; doi:10.1107/S1600536801011084

data_2200419
_publ_section_title
;
 The racemate of pinoresinol
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o692
_journal_page_last               o694
_journal_paper_doi               10.1107/S1600536801011084
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H22 O6'
_chemical_formula_moiety         'C20 H22 O6'
_chemical_formula_sum            'C20 H22 O6'
_chemical_formula_weight         358.38
_chemical_name_common            Pinoresinol
_chemical_name_systematic
;
?
;
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0692(6)
_cell_length_b                   18.5615(13)
_cell_length_c                   12.1622(9)
_cell_measurement_reflns_used    5063
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.03
_cell_volume                     1781.4(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .934
_diffrn_measured_fraction_theta_max .934
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0303
_diffrn_reflns_av_sigmaI/netI    .0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11738
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .099
_exptl_absorpt_correction_T_max  .9912
_exptl_absorpt_correction_T_min  .9423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing; 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             760
_exptl_crystal_size_max          .61
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .09
_refine_diff_density_max         .176
_refine_diff_density_min         -.182
_refine_ls_extinction_coef       .0044(14)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .997
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      .958
_refine_ls_R_factor_all          .0759
_refine_ls_R_factor_gt           .0461
_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^)+(0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1461
_reflns_number_gt                2052
_reflns_number_total             2986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6084.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200419
_cod_database_fobs_code          2200419