Crystal structure of (2-benzyloxypyrimidin-5-yl)boronic acid
Durka, Krzysztof; Kliś, Tomasz; Serwatowski, Janusz; Acta Crystallographica Section E 70 (2014) o1259–o1260; doi:10.1107/S1600536814024519

data_2240207
_publ_section_title
;
 Crystal structure of (2-benzyloxypyrimidin-5-yl)boronic acid
;
_journal_coeditor_code           ZL2604
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1259
_journal_page_last               o1260
_journal_paper_doi               10.1107/S1600536814024519
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C11 H11 B N2 O3'
_chemical_formula_moiety         'C11 H11 B N2 O3'
_chemical_formula_sum            'C11 H11 B N2 O3'
_chemical_formula_weight         230.03
_chemical_name_systematic
;
(2-Benzyloxypyrimidin-5-yl)boronic acid
;
_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
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 113.54(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4980(10)
_cell_length_b                   30.4320(17)
_cell_length_c                   6.7086(19)
_cell_measurement_reflns_used    4979
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      34.4001
_cell_measurement_theta_min      2.0036
_cell_volume                     1029.0(5)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       'omega scan'
_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  0.0437
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            18472
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.490
_diffrn_reflns_theta_min         2.677
_diffrn_standards_interval_count '5o frames'
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         4167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+0.4141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                2975
_reflns_number_total             4167
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2604sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1029.0(4)
_cod_database_code               2240207
_cod_database_fobs_code          2240207
_shelx_hkl_checksum              21818
_shelx_res_checksum              50220
_shelxl_version_number           .2013