1-Hydroxy-1<i>H</i>-benzo[<i>d</i>][1,2,6]oxazaborinin-4(3<i>H</i>)-one
Sarina, Evan A.; Olmstead, Marilyn M.; Nguyen, Dung N.; Groziak, Michael P.; Acta Crystallographica Section C 69 (2013) 183–185; doi:10.1107/S0108270113000681

data_2018780
_publ_section_title
;
 1-Hydroxy-1<i>H</i>-benzo[<i>d</i>][1,2,6]oxazaborinin-4(3<i>H</i>)-one
;
_journal_coeditor_code           FA3302
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              183
_journal_page_last               185
_journal_paper_doi               10.1107/S0108270113000681
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H6 B N O3'
_chemical_formula_moiety         'C7 H6 B N O3'
_chemical_formula_sum            'C7 H6 B N O3'
_chemical_formula_weight         162.94
_chemical_name_common
;
1-Hydroxy-1,3-dihydro-2,3,1-benzoxazaborinin-4-one
;
_chemical_name_systematic
;
1-Hydroxy-1<i>H</i>-benzo[<i>d</i>][1,2,6]oxazaborinin-4(3<i>H</i>)-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.792(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0848(3)
_cell_length_b                   6.2043(2)
_cell_length_c                   13.1207(5)
_cell_measurement_reflns_used    8670
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.89
_cell_measurement_theta_min      3.26
_cell_volume                     704.17(4)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       \w
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0095
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11658
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.1884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2420
_reflns_number_total             2564
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3302.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018780
_cod_database_fobs_code          2018780