Structure of <i>rac</i>-(3a<i>S</i>,9b<i>R</i>)-3a,4,5,9b-tetrahydronaphtho[1,2-<i>b</i>]furan-2(3<i>H</i>)-one
De Ridder, D. J. A.; Schenk, H.; Ghosh, S.; Acta Crystallographica Section C 49 (1993) 1973–1975; doi:10.1107/S0108270193003348

data_2001235
_publ_contact_author
;
     Dr. Dirk J.A. De Ridder
     University of Bern
     Laboratory for chemical and mineralogical Crystallography
     Freiestrasse 3
     CH-3012 Bern
     Switzerland
;
_publ_section_title
;Structure of
 <i>rac</i>-(3a<i>S</i>,9b<i>R</i>)-3a,4,5,9b-tetrahydronaphtho[1,2-<i>b</i>]furan-2(3<i>H</i>)-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1973
_journal_page_last               1975
_journal_paper_doi               10.1107/S0108270193003348
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H12 O2'
_chemical_formula_sum            'C12 H12 O2'
_chemical_formula_weight         188.23
_chemical_melting_point          .107E-105
_chemical_name_systematic
(3aS,9bR)-3a,4,5,9b-tetrahydronaphtho[1,2-b]furan-2(3H)-one
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.99(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   9.433(3)
_cell_length_b                   12.674(3)
_cell_length_c                   8.276(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      20.0
_cell_volume                     967.8(5)
_computing_cell_refinement
' CELCON (XXXX, 19XX) comparable to xtal LATCON (Hall & Stewart, 1990)'
_computing_data_collection       'Enraf-Nonius CAD4 software'
_computing_data_reduction        'xtal ADDREF SORTRF(Hall & Stewart, 1990)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'xtal SIMPEL'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'ENRAF NONIUS CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_sigmaI/netI    0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2963
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         29.89
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '5000 s'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   'Not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       'block shaped crystals'
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.25
_refine_diff_density_max         .21
_refine_diff_density_min         -.183
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       14E2(6)
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_all   .169
_refine_ls_goodness_of_fit_obs   .169
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     176
_refine_ls_number_reflns         1514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .049
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         .092
_refine_ls_shift/esd_mean        .017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(2.01 + F~obs~ + 0.0091F~obs~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .072
_refine_ls_wR_factor_obs         .072
_reflns_number_observed          1514
_reflns_number_total             2927
_reflns_observed_criterion       refl_observed_if_I_>_2.5_sigma(I)
_cod_data_source_file            sh1048.cif
_cod_data_source_block           R42SIK
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(2.01 + F~obs~ +
0.0091F~obs~^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/(2.01 + F~obs~ + 0.0091F~obs~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001235