Structure of a hexasubstituted 1,3-dioxane compound derived from Meldrum's acid: C~4~O~4~(CH~3~)~2~(CH~2~CO~2~C~2~H~5~)~2~
Jiang, A.; Hong, L.; See, R. F.; Churchill, M. R.; Acta Crystallographica Section C 49 (1993) 1000–1001; doi:10.1107/S0108270192011703

data_2001729
_publ_section_title
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 Structure of a hexasubstituted 1,3-dioxane compound derived from
 Meldrum's acid: C~4~O~4~(CH~3~)~2~(CH~2~CO~2~C~2~H~5~)~2~
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_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1000
_journal_page_last               1001
_journal_paper_doi               10.1107/S0108270192011703
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H20 O8'
_chemical_formula_weight         316.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.47(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.696(4)
_cell_length_b                   10.360(2)
_cell_length_c                   8.7330(10)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     1598.1(5)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       2\q(counter)-\q(crystal)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.27%
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4488
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.21
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2103
_refine_ls_R_factor_obs          '6.51% (4.22% for F>6\s)'
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(F)+0.0005F^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         '6.21% (5.64% for F>6\s)'
_reflns_number_observed          2103
_reflns_number_total             2103
_reflns_observed_criterion       F>0.5\s(F)
_cod_data_source_file            br1022.cif
_cod_data_source_block           br1022_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+0.0005F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+0.0005F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1598.0(5)
_cod_database_code               2001729