(1<i>SR</i>,2<i>SR</i>,3<i>SR</i>,10<i>SR</i>,12<i>RS</i>,13<i>RS</i>,14<i>RS</i>,17<i>SR</i>)-13-Hydroxy-11-oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-yl 4-chlorobenzoate
Ustabaş, Reşat; Çoruh, Ufuk; Menzek, Abdullah; Altundaş, Aliye; Yavuz, Metin; Hökelek, Tuncer; Acta Crystallographica Section E 61 (2005) o3859–o3861; doi:10.1107/S1600536805030825

data_2207384
_publ_section_title
;(1<i>SR</i>,2<i>SR</i>,3<i>SR</i>,10<i>SR</i>,12<i>RS</i>,13<i>RS</i>,14<i>RS</i>,17<i>SR</i>)-13-Hydroxy-11-oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-yl
 4-chlorobenzoate
;
_journal_coeditor_code           WN6373
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3859
_journal_page_last               o3861
_journal_paper_doi               10.1107/S1600536805030825
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C23 H21 Cl O4'
_chemical_formula_moiety         'C23 H21 Cl O4'
_chemical_formula_sum            'C23 H21 Cl O4'
_chemical_formula_weight         396.85
_chemical_name_systematic
;
(1SR,2SR,3SR,10SR,12RS,13RS,14RS,17SR)-13-Hydroxy-11-
oxapentacyclo[8.7.0.0^2,14^.0^4,9^.0^12,17^]heptadeca-4,6,8-trien-3-yl
4-chlorobenzoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.479(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.6103(5)
_cell_length_b                   12.5787(6)
_cell_length_c                   21.6102(8)
_cell_measurement_reflns_used    28900
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.89
_cell_volume                     3688.4(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30714
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9544
_exptl_absorpt_correction_T_min  0.9117
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.714
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0439
_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^)+(0.2P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1462
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                3806
_reflns_number_total             4371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6373.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207384
_cod_database_fobs_code          2207384