Generation and Reactions of Pentacyclo[4.3.0.0^2,4^.0^3,8^.0^5,7^]non-4-ene
Mark A. Forman; Caitlin Moran; Joseph P. Herres; Jason Stairs; Emily Chopko; Anthony Pozzessere; Michael Kerrigan; Carisa Kelly; Lisa Lowchyj; Kerry Salandria; Annemarie Gallo; Elizabeth Loutzenhiser; Journal of Organic Chemistry 72 (2007) 2996–3005; doi:10.1021/jo0626313

data_4022848
_publ_section_title
;
 Generation and Reactions of
 Pentacyclo[4.3.0.0^2,4^.0^3,8^.0^5,7^]non-4-ene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2996
_journal_page_last               3005
_journal_paper_doi               10.1021/jo0626313
_journal_volume                  72
_journal_year                    2007
_chemical_formula_sum            'C29 H22 O'
_chemical_formula_weight         386.47
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1908(4)
_cell_length_b                   20.4085(9)
_cell_length_c                   8.1100(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2017.74(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0254(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.148
_refine_ls_goodness_of_fit_obs   1.151
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_restrained_S_obs      1.151
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.2735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0786
_refine_ls_wR_factor_obs         0.0766
_reflns_number_observed          3488
_reflns_number_total             3670
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jo0626313si20061221_122744.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.2735P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.2735P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               4022848