Observation of allylic rearrangement in water-rich reaction
Yuan-Chao Pang; Xiufang Hou; Lei Qin; Chao Wu; Wei Xue; Yan-Zhen Zheng; Zhiping Zheng; Xiao-Ming Chen; Chem.Commun. 50 (2014) 2910–; doi:10.1039/c3cc49287g

data_7112059
_publ_section_title
;
 Observation of allylic rearrangement in water-rich reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              2910
_journal_paper_doi               10.1039/c3cc49287g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C11 H14 Co N O4'
_chemical_formula_weight         283.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 106.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3144(6)
_cell_length_b                   20.2085(19)
_cell_length_c                   9.4966(9)
_cell_measurement_temperature    288(2)
_cell_volume                     1164.84(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6741
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0788P)^2^+1.9001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1385
_reflns_number_gt                2018
_reflns_number_total             2245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49287g.txt
_cod_data_source_block           co
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7112059