Silver-mediated radical coupling reaction of isocyanides and alcohols/phenols in the presence of water: unprecedented hydration and radical coupling reaction sequence.
Zhang, Lin; Xiao, Pin; Guan, Xiaoxue; Huang, Zhouliang; Zhang, Jingping; Bi, Xihe; Organic & biomolecular chemistry 15 (2017) 1580–1583; doi:10.1039/c7ob00019g

data_7155459
_publ_section_title
;
 Silver-mediated radical coupling reaction of isocyanides and
 alcohols/phenols in the presence of water: unprecedented hydration and
 radical coupling reaction sequence.
;
_journal_issue                   7
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              1580
_journal_page_last               1583
_journal_paper_doi               10.1039/c7ob00019g
_journal_volume                  15
_journal_year                    2017
_chemical_formula_sum            'C16 H23 Br N2 O2'
_chemical_formula_weight         355.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-12 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.855(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6713(19)
_cell_length_b                   20.094(5)
_cell_length_c                   10.598(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1627.8(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11397
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.027
_exptl_absorpt_coefficient_mu    12.366
_exptl_crystal_density_diffrn    2.508
_exptl_crystal_F_000             1140
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.183
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2661
_reflns_number_total             3837
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ob00019g2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Adding full bibliography for 7155457--7155459.cif.

2018-01-27
Z value and formula changed from original absurd values
                 miguel
;
_cod_original_formula_sum            'C H Br N O'
_cod_original_formula_weight         122.94
_cod_original_formula_units_Z            20
_cod_database_code               7155459
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50166