Cyclobutane structures fused to a 13-membered ring
Yamaguchi, K.; Takeda, K.; Shimotani, A.; Yoshii, E.; Acta Crystallographica Section C 49 (1993) 1680–1683; doi:10.1107/S0108270193002677

data_2001409
_publ_section_title
;
 Cyclobutane structures fused to a 13-membered ring
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1680
_journal_page_last               1683
_journal_paper_doi               10.1107/S0108270193002677
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H26 O4'
_chemical_formula_structural     'C20 H26 O4'
_chemical_formula_sum            'C20 H26 O4'
_chemical_formula_weight         330.42
_chemical_name_systematic
;
(1R^*^,6aS^*^,14aS^*^,14bR^*^,13E)-6a,14c-Epoxy-1,14a-dimethyl-
1,2,6,6a,7,8,9,10,11,12-decahydro-14aH-3-oxa
cyclobuta[a]furo[2,3,4-b,c]cyclopentadecene-4,5-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 112.460(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   15.8700(10)
_cell_length_b                   8.0610(10)
_cell_length_c                   14.8790(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    297
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      28.5
_cell_volume                     1759.1(3)
_computing_data_collection       'AFD (Rigaku Corporation, 1985a)'
_computing_data_reduction        'FASE (Yamaguchi, 1993)'
_computing_molecular_graphics    'ACV (Stardent Computer Inc, 1990)'
_computing_publication_material  'XPACK (Yamaguchi, 1987)'
_computing_structure_refinement  'RCRYSTAN (Rigaku Corporation,1985b)'
_computing_structure_solution
'SAPI85 (Yao, Zheng, Qian, Han, Gu & Fan, 1985)'
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       '\/2\q scans'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5405
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2997
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.238
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.493
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     321
_refine_ls_number_reflns         1997
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         0.17
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.013F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0478
_reflns_number_observed          1997
_reflns_number_total             2608
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1054.cif
_cod_data_source_block           as1054_structure_1_of_2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+0.013F^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)+0.013F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1759.1(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2001409