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_4116848
_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 H23 N O2'
_chemical_formula_weight         321.40
_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
_cell_angle_alpha                67.597(12)
_cell_angle_beta                 88.428(11)
_cell_angle_gamma                70.483(10)
_cell_formula_units_Z            4
_cell_length_a                   11.1311(13)
_cell_length_b                   12.983(2)
_cell_length_c                   14.162(2)
_cell_measurement_temperature    295(2)
_cell_volume                     1771.7(5)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3353
_diffrn_reflns_theta_max         50.02
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0047(9)
_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   1.074
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         3348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_obs          0.0470
_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^)+(0.1021P)^2^+0.0704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1516
_refine_ls_wR_factor_obs         0.1328
_reflns_number_observed          2634
_reflns_number_total             3353
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9819460_1.cif
_cod_data_source_block           compound_15a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+0.0704P] 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^)+(0.1021P)^2^+0.0704P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1771.7(4)
_cod_database_code               4116848