Light-Induced Aminocarbene to Imine Dyotropic Rearrangement in a Chromium(0) Center: An Unprecedented Reaction Pathway
Miguel A. Sierra; Israel Fernández; María J. Mancheño; Mar Gómez-Gallego; M. Rosario Torres; Fernando P. Cossío; Ana Arrieta; Begoña Lecea; Ana Poveda; Jesús Jiménez-Barbero; Journal of the American Chemical Society 125 (2003) 9572–9573; doi:10.1021/ja035614t

data_4114059
_publ_section_title
;
 Light-Induced Aminocarbene to Imine Dyotropic Rearrangement in a
 Chromium(0) Center: An Unprecedented Reaction Pathway
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9572
_journal_page_last               9573
_journal_paper_doi               10.1021/ja035614t
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C25 H20 Cr N O4 P'
_chemical_formula_weight         481.39
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.570(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1227(17)
_cell_length_b                   13.7054(12)
_cell_length_c                   18.6492(17)
_cell_measurement_temperature    296(2)
_cell_volume                     4708.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12053
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4141
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.372
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2703
_reflns_number_gt                2011
_reflns_number_total             4141
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035614tsi20030423_070905.cif
_cod_data_source_block           5c_in_the_manuscript
_cod_database_code               4114059