Zwitterionic borane adducts of N-heterocyclic carbenes from mesomeric betaines of uracil.
Zhang, Jiaxi; Pidlypnyi, Nazar; Nieger, Martin; Namyslo, Jan C.; Schmidt, Andreas; Organic & biomolecular chemistry 12 (2014) 2737–2744; doi:10.1039/c3ob42462f

data_7153724
_publ_section_title
;
 Zwitterionic borane adducts of N-heterocyclic carbenes from mesomeric
 betaines of uracil.
;
_journal_issue                   17
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2737
_journal_page_last               2744
_journal_paper_doi               10.1039/c3ob42462f
_journal_volume                  12
_journal_year                    2014
_chemical_formula_moiety         'C13 H19 B N4 O3'
_chemical_formula_sum            'C13 H19 B N4 O3'
_chemical_formula_weight         290.13
_chemical_name_systematic
;
 10,10-diethyl-2-(2-hydroxyethyl)-6,8-dioxo-6,7,8,10-tetrahydro-1H-imidazo-
[2',1:3,4][1,4,2]diazaborolo[1,5-c]pyrimidin-4-iunm-10-uide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_theta_min      2.5
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_computing_publication_material  publCif
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_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in \f and \w, 1\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.673
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_refine_ls_number_restraints     9
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_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0906
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+3.7762P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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