Planar Chirality in 2,2-Diphenyl-1,3,6,9-tetraoxacycloundecane
Hatsue Tamura; Shinya Ueno; Kazuhide Ogawa; Toshikazu Nagai; Takumi Oshima; Acta Crystallographica Section C 53 (1997) 759–761; doi:10.1107/S0108270197000905

data_2006243
_publ_contact_author
;
   Hatsue Tamura
   Department of Applied Chemistry
   Faculty of Engineering
   Osaka University
   1-16 Machikaneyama, Toyonaka, Osaka 560
   Japan
;
_publ_section_title
;
 Planar Chirality in 2,2-Diphenyl-1,3,6,9-tetraoxacycloundecane
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              759
_journal_page_last               761
_journal_paper_doi               10.1107/S0108270197000905
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C19 H22 O4'
_chemical_formula_weight         314.38
_chemical_melting_point          378.5(5)
_chemical_name_systematic
;
2,2-diphenyl-1,3,6,9-tetraoxacycloundecane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                103.953(8)
_cell_angle_beta                 105.200(8)
_cell_angle_gamma                67.291(8)
_cell_formula_units_Z            4
_cell_length_a                   13.476(2)
_cell_length_b                   14.0400(10)
_cell_length_c                   10.3145(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      12.61
_cell_volume                     1715.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5R diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_av_sigmaI/netI    0.089
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5326
_diffrn_reflns_theta_max         60
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        -2.17
_diffrn_standards_interval_count 53
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.69
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      1.21
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3712
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .049
_reflns_number_observed          3712
_reflns_number_total             5079
_reflns_observed_criterion       '[I>2.0\s(I)]'
_cod_data_source_file            oa1021.cif
_cod_data_source_block           CA4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '378-379' was changed to '378.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '378-379' was changed to '378.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1715.6(3)
_cod_database_code               2006243