Kinetics of Cyclopropylcarbinyl Radical Ring Openings Measured Directly by Laser Flash Photolysis
John H. Horner; Noriko Tanaka; Martin Newcomb; Journal of the American Chemical Society 120 (1998) 10379–10390; doi:10.1021/ja9819460

data_4116849
_publ_section_title
;
 Kinetics of Cyclopropylcarbinyl Radical Ring Openings Measured Directly
 by Laser Flash Photolysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10379
_journal_page_last               10390
_journal_paper_doi               10.1021/ja9819460
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C21 H22 O2'
_chemical_formula_weight         306.39
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.831(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2756(14)
_cell_length_b                   23.384(4)
_cell_length_c                   7.6671(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1710.2(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2294
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.587
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.111
_refine_diff_density_min         -0.182
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.2014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1002
_refine_ls_wR_factor_obs         0.0957
_reflns_number_observed          1795
_reflns_number_total             2113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9819460_2.cif
_cod_data_source_block           compound_19a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.2014P] 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^)+(0.0647P)^2^+0.2014P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116849