(1<i>SR</i>,2<i>RS</i>,3<i>SR</i>,5<i>SR</i>,6<i>RS</i>)-6-[(<i>Z</i>)-1-Acetoxy-2-phenylethenyl]-3-ethoxy-2-phenylbicyclo[3.1.0]hexan-1-yl acetate
Hu, Wen-Xiang; Xu, Gao; Wei, Guo-Qiang; Acta Crystallographica Section E 67 (2011) o512–; doi:10.1107/S1600536811001760

data_2229133
_publ_section_title
;
 (1<i>SR</i>,2<i>RS</i>,3<i>SR</i>,5<i>SR</i>,6<i>RS</i>)-6-[(<i>Z</i>)-1-Acetoxy-2-phenylethenyl]-3-ethoxy-2-phenylbicyclo[3.1.0]hexan-1-yl
 acetate
;
_journal_coeditor_code           KP2298
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o512
_journal_paper_doi               10.1107/S1600536811001760
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H28 O5'
_chemical_formula_moiety         'C26 H28 O5'
_chemical_formula_sum            'C26 H28 O5'
_chemical_formula_weight         420.48
_chemical_name_systematic
;
(1<i>SR</i>,2<i>RS</i>,3<i>SR</i>,5<i>SR</i>,6<i>RS</i>)-6-[(<i>Z</i>)-
1-Acetoxy-2-phenylethenyl]-3-ethoxy-2-phenylbicyclo[3.1.0]hexan-1-yl acetate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.170(6)
_cell_angle_beta                 88.967(9)
_cell_angle_gamma                81.761(7)
_cell_formula_units_Z            2
_cell_length_a                   5.8585(14)
_cell_length_b                   12.368(3)
_cell_length_c                   15.852(4)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.34
_cell_volume                     1087.7(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku AFC10/Saturn724+'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10211
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0012P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2841
_reflns_number_total             4888
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2298.cif
_cod_data_source_block           I
_cod_original_cell_volume        1087.7(4)
_cod_database_code               2229133
_cod_database_fobs_code          2229133