<i>rac</i>-5,5'-Bis(2-acetoxypropyl)-2,2'-furil
Handrosch, Carsten; Heinemann, Frank W.; Kisch, Horst; Acta Crystallographica Section C 55 (1999) 2184–2186; doi:10.1107/S0108270199011919

data_2009297
_publ_section_title
;
 <i>rac</i>-5,5'-Bis(2-acetoxypropyl)-2,2'-furil
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2184
_journal_page_last               2186
_journal_paper_doi               10.1107/S0108270199011919
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C20 H22 O8'
_chemical_formula_weight         390.38
_chemical_name_systematic
;
rac-5,5'-Bis(2-acetoxypropyl)-2,2'-furil
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.97(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.644(9)
_cell_length_b                   5.398(2)
_cell_length_c                   16.765(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      10.75
_cell_measurement_theta_min      3.80
_cell_volume                     1916.1(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.091
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2265
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        2.42
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.131
_refine_ls_R_factor_gt           0.067
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.9902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.191
_reflns_number_gt                923
_reflns_number_total             1693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1337.cif
_cod_data_source_block           ch9804
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2009297