(2<i>R</i>,3<i>R</i>,4a<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>)-4a-Fluoro-8a-hydroxyperhydronaphthalene-2,3,6,7-tetrayl tetraacetate
Mehta, Goverdhan; Sen, Saikat; Acta Crystallographica Section E 66 (2010) o3095–; doi:10.1107/S1600536810044314

data_2228508
_publ_section_title
;
 (2<i>R</i>,3<i>R</i>,4a<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>)-4a-Fluoro-8a-hydroxyperhydronaphthalene-2,3,6,7-tetrayl
 tetraacetate
;
_journal_coeditor_code           PB2046
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3095
_journal_paper_doi               10.1107/S1600536810044314
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C18 H25 F O9'
_chemical_formula_moiety         'C18 H25 F O9'
_chemical_formula_structural     'C18 H25 F O9'
_chemical_formula_sum            'C18 H25 F O9'
_chemical_formula_weight         404.38
_chemical_name_systematic
;
(2<i>R</i>,3<i>R</i>,4a<i>S</i>,6<i>S</i>,7<i>S</i>,8a<i>S</i>)-4a-Fluoro-
8a-hydroxyperhydronaphthalene-2,3,6,7-tetrayl tetraacetate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.290(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.144(3)
_cell_length_b                   5.6497(7)
_cell_length_c                   16.898(2)
_cell_measurement_reflns_used    2973
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.49
_cell_volume                     1956.1(4)
_computing_cell_refinement       'SMART (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 0.995
_diffrn_measured_fraction_theta_max 0.993
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12391
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9965
_exptl_absorpt_correction_T_min  0.9694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         1980
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                1290
_reflns_number_total             1980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pb2046.cif
_cod_data_source_block           I
_cod_original_cell_volume        1956.2(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2228508
_cod_database_fobs_code          2228508