2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-uide
Dziuk, Błażej; Ośmiałowski, Borys; Skotnicka, Agnieszka; Ejsmont, Krzysztof; Zarychta, Bartosz; IUCrData 2 (2017) x171141–; doi:10.1107/S2414314617011415

data_1546774
_publ_section_title
;
 2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-uide
;
_journal_coeditor_code           BX4006
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x171141
_journal_paper_doi               10.1107/S2414314617011415
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C19 H17 B F2 N2 O'
_chemical_formula_moiety         'C19 H17 B F2 N2 O'
_chemical_formula_sum            'C19 H17 B F2 N2 O'
_chemical_formula_weight         338.15
_chemical_name_common
2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-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   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.106(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6529(4)
_cell_length_b                   17.7072(5)
_cell_length_c                   10.4833(4)
_cell_measurement_reflns_used    10886
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.994
_cell_measurement_theta_min      3.262
_cell_volume                     1635.60(12)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.262
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0519P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                2485
_reflns_number_total             3196
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1635.60(11)
_cod_database_code               1546774
_cod_database_fobs_code          1546774
_shelx_hkl_checksum              97184
_shelx_res_checksum              19375
_shelxl_version_number           .2013