1<i>S</i>(<i>R</i>),2<i>S</i>(<i>R</i>),3<i>S</i>(<i>R</i>),10<i>S</i>(<i>R</i>),12<i>R</i>(<i>S</i>),13<i>R</i>(<i>S</i>),14<i>R</i>(<i>S</i>),17<i>S</i>(<i>R</i>)-13-Bromo-11-oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-ol
Çoruh, Ufuk; García-Granda, Santiago; Menzek, Abdullah; Altundaş, Aliye; Akbulut, Nihat; Erdönmez, Ahmet; Acta Crystallographica Section E 58 (2002) o1234–o1236; doi:10.1107/S1600536802018160

data_2201352
_publ_section_title
1<i>S</i>(<i>R</i>),2<i>S</i>(<i>R</i>),3<i>S</i>(<i>R</i>),10<i>S</i>(<i>R</i>),12<i>R</i>(<i>S</i>),13<i>R</i>(<i>S</i>),14<i>R</i>(<i>S</i>),17<i>S</i>(<i>R</i>)-13-Bromo-11-oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-ol
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1234
_journal_page_last               o1236
_journal_paper_doi               10.1107/S1600536802018160
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C16 H17 Br O2'
_chemical_formula_moiety         'C16 H17 Br O2'
_chemical_formula_sum            'C16 H17 Br O2'
_chemical_formula_weight         321.21
_chemical_name_systematic
;
1S(R),2S(R),3S(R),10S(R),12R(S),13R(S),14R(S),17S(R)-13-Bromo-11-
oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-ol
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000
_cell_angle_beta                 105.801(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   11.651(5)
_cell_length_b                   10.835(5)
_cell_length_c                   11.029(5)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      96.63
_cell_measurement_theta_min      3.94
_cell_volume                     1339.7(10)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PARST95 (Nardelli, 1995), PLATON (Spek, 1990) and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            33118
_diffrn_reflns_theta_full        69.63
_diffrn_reflns_theta_max         69.63
_diffrn_reflns_theta_min         3.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.138
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTEV; Blessing, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.6924P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2209
_reflns_number_total             2511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6209.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201352
_cod_database_fobs_code          2201352