Crystal structure of 3-(4,4-di-fluoro-5,7-dimethyl-4-bora-3a,4a-di-aza-<i>s</i>-indacen-3-yl)propanoic acid.
Kato, Takuma; Doi, Mitsunobu; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1974–1976; doi:10.1107/S2056989017016942

data_2311554
_publ_section_title
;
 Crystal structure of
 3-(4,4-di-fluoro-5,7-dimethyl-4-bora-3a,4a-di-aza-<i>s</i>-indacen-3-yl)propanoic
 acid.
;
_journal_coeditor_code           IS5481
_journal_issue                   'Pt 12'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1974
_journal_page_last               1976
_journal_paper_doi               10.1107/S2056989017016942
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C14 H15 B F2 N2 O2'
_chemical_formula_moiety         'C14 H15 B F2 N2 O2'
_chemical_formula_sum            'C14 H15 B F2 N2 O2'
_chemical_formula_weight         292.09
_chemical_name_systematic
'3-(4,4-Difluoro-5,7-dimethyl-4-bora-3a,4a-diaza-<i>s</i>-indacen-3-yl)propanoic acid'
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 103.903(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9474(3)
_cell_length_b                   27.3202(9)
_cell_length_c                   6.3886(2)
_cell_measurement_reflns_used    4875
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.8510
_cell_measurement_theta_min      6.5750
_cell_volume                     1346.48(8)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.336
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction XtaLAB Pro: Kappa single and P200K'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7185
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.074
_diffrn_reflns_theta_min         3.235
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.5604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                2441
_reflns_number_total             2650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5481sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311554
_shelx_hkl_checksum              42847
_shelx_res_checksum              77739