Structure of a model for the aranorosin nucleus
Haltiwanger, R. Curtis; Eggleston, Drake S.; McKillop, Andrew; Taylor, R.J.K.; Watson, R.J.; Lewis, Norman; Acta Crystallographica Section C 50 (1994) 274–276; doi:10.1107/S0108270193009266

data_2009443
_publ_section_title
;
 Structure of a model for the aranorosin nucleus
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              274
_journal_page_last               276
_journal_paper_doi               10.1107/S0108270193009266
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H10 O5'
_chemical_formula_weight         198.18
_chemical_name_systematic
;
2-hydroxy-6,7:9,10-cis,cis-diepoxy-1-oxaspiro[4.5]decan-8-one
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 107.86(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.664(6)
_cell_length_b                   6.3190(10)
_cell_length_c                   19.440(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      12
_cell_measurement_theta_min      14
_cell_volume                     1714.5(10)
_computing_cell_refinement       SET4_(de_Boer_&_Duisenberg,_1984)
_computing_data_collection       CAD-4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    SHELXS86_(Sheldrick,_1985)
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.141
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5324
_diffrn_reflns_theta_max         22.98
_diffrn_standards_decay_%        1.17
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.536(gcm^-1^)
_exptl_crystal_description       'elongated flat plate'
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.3639
_refine_diff_density_min         -0.2917
_refine_ls_abs_structure_details
;
;
_refine_ls_extinction_coef       0.77E-06
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.095
_refine_ls_hydrogen_treatment    'H atoms refined with U = 1.3 x bonding atom'
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1337
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0121Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1337
_reflns_number_total             2379
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            cr1079.cif
_cod_data_source_block           X819
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 4Fo^2^/[\s^2^(Fo^2^) +
0.0121Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0121Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1714.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2009443