A [5.5.5.5]Fenestrane Derivative
Guidetti-Grept, R.; Herzog, B.; Debrunner, B.; Siljegovic, V.; Keese, R.; Frey, H.-M.; Hauser, A.; König, O.; Lüthi, S.; Birrer, J.; Nyffeler, D.; Förtsch, M.; Bürgi, H.-B.; Acta Crystallographica Section C 51 (1995) 495–497; doi:10.1107/S0108270194009455

data_2003272
_publ_section_title
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 A [5.5.5.5]Fenestrane Derivative
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_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1107/S0108270194009455
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        Synthesis
_chemical_formula_sum            'C17 H22 O5'
_chemical_formula_weight         306.36
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.33(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.274(4)
_cell_length_b                   7.746(2)
_cell_length_c                   15.080(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      11
_cell_volume                     1471.9(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2921
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.9913
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
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_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.2026
_refine_diff_density_min         -0.2277
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_refine_ls_goodness_of_fit_obs   1.534
_refine_ls_hydrogen_treatment    refU
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_refine_ls_number_reflns         1696
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(F) + 0.000727F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1696
_reflns_number_total             2245
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            ka1087.cif
_cod_data_source_block           ka1087a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F) + 0.000727F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w=1/[\s^2^(F) +
0.000727F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1472.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003272