(1<i>S</i>*,4<i>S</i>*,5<i>R</i>*,8<i>R</i>*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
Gelbrich, Thomas; Hursthouse, Michael B.; Acta Crystallographica Section E 57 (2001) o566–o567; doi:10.1107/S1600536801008170

data_2200457
_publ_section_title
(1<i>S</i>*,4<i>S</i>*,5<i>R</i>*,8<i>R</i>*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o566
_journal_page_last               o567
_journal_paper_doi               10.1107/S1600536801008170
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C18 H16 O3'
_chemical_formula_moiety         'C18 H16 O3'
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_chemical_name_systematic
;
(1S*,4S*,5R*,8R*)-4,8-Diphenyl-3,7-dioxabicyclo[3.3.0]octan-2-one
;
_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                 117.860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.4160(10)
_cell_length_b                   7.5200(10)
_cell_length_c                   19.4870(10)
_cell_measurement_reflns_used    8593
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2.9
_cell_volume                     2774.6(5)
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .993
_diffrn_measured_fraction_theta_max .993
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0669
_diffrn_reflns_av_sigmaI/netI    .0618
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7164
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    .091
_exptl_absorpt_correction_T_max  .9865
_exptl_absorpt_correction_T_min  .9733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .251
_refine_diff_density_min         -.222
_refine_ls_extinction_coef       .0062(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .970
_refine_ls_R_factor_all          .0731
_refine_ls_R_factor_gt           .0509
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0009P)^2^+5.0000P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1092
_reflns_number_gt                1822
_reflns_number_total             2489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2774.7(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200457
_cod_database_fobs_code          2200457