Synthesis, characterization, and binding property of isoelectronic analogues of nucleobases, B(6)-substituted 5-aza-6-borauracils and -thymines.
Ito, Hiroshi; Yumura, Kyohei; Saigo, Kazuhiko; Organic letters 12 (2010) 3386–3389; doi:10.1021/ol1012058

data_1503073
_publ_section_title
;
 Synthesis, characterization, and binding property of isoelectronic
 analogues of nucleobases, B(6)-substituted 5-aza-6-borauracils and
 -thymines.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              3386
_journal_page_last               3389
_journal_paper_doi               10.1021/ol1012058
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         '(C12 H16 B N3 O2)(C5 H7 N3)(C H Cl3)'
_chemical_formula_sum            'C18 H24 B Cl3 N6 O2'
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_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                77.76(2)
_cell_formula_units_Z            2
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_cell_length_c                   14.144(6)
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_cell_measurement_theta_max      30.5069
_cell_measurement_theta_min      2.6145
_cell_volume                     1139.1(9)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.973
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_diffrn_measurement_device_type  'RIGAKU/MSC Meacury CCD'
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  0.9191
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
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_exptl_crystal_density_method    'not measured'
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_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                1988
_reflns_number_total             3904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol1012058_si_002.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503073