(1<i>S</i>*,3<i>S</i>*,8<i>S</i>*,10<i>S</i>*)-10-Fluoro-15-oxatetracyclo[6.6.1.0^1,10^.0^3,8^]pentadeca-5,12-dien-3-ol
Mehta, Goverdhan; Sen, Saikat; Acta Crystallographica Section E 67 (2011) o1985–; doi:10.1107/S1600536811026857

data_2231164
_publ_section_title
;
 (1<i>S</i>*,3<i>S</i>*,8<i>S</i>*,10<i>S</i>*)-10-Fluoro-15-oxatetracyclo[6.6.1.0^1,10^.0^3,8^]pentadeca-5,12-dien-3-ol
;
_journal_coeditor_code           IS2740
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1985
_journal_paper_doi               10.1107/S1600536811026857
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C14 H17 F O2'
_chemical_formula_moiety         'C14 H17 F O2'
_chemical_formula_structural     'C14 H17 F O2'
_chemical_formula_sum            'C14 H17 F O2'
_chemical_formula_weight         236.28
_chemical_name_systematic
;(1<i>S</i>*,3<i>S</i>*,8<i>S</i>*,10<i>S</i>*)-10-Fluoro-15-
oxatetracyclo[6.6.1.0^1,10^.0^3,8^]pentadeca-5,12-dien-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
_cell_angle_beta                 96.285(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1603(6)
_cell_length_b                   10.9148(8)
_cell_length_c                   13.5558(10)
_cell_measurement_reflns_used    4978
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.40
_cell_volume                     1200.13(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin <i>et al.</i>, 1993)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0153
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10752
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.3336P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                2038
_reflns_number_total             2454
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2740.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231164
_cod_database_fobs_code          2231164