Decorated BODIPY Fluorophores and Thiol-Reactive Fluorescence Probes by an Aldol Addition.
Patalag, Lukas J.; Ulrichs, Jan A.; Jones, Peter G.; Werz, Daniel B.; Organic letters 19 (2017) 2090–2093; doi:10.1021/acs.orglett.7b00693

data_1545934
_publ_section_title
;
 Decorated BODIPY Fluorophores and Thiol-Reactive Fluorescence Probes by
 an Aldol Addition.
;
_journal_issue                   8
_journal_name_full               'Organic letters'
_journal_page_first              2090
_journal_page_last               2093
_journal_paper_doi               10.1021/acs.orglett.7b00693
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C21 H25 B F2 N2 O4'
_chemical_formula_weight         418.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.001(3)
_cell_angle_beta                 85.625(3)
_cell_angle_gamma                82.143(3)
_cell_formula_units_Z            4
_cell_length_a                   7.5261(3)
_cell_length_b                   12.0151(4)
_cell_length_c                   23.1016(8)
_cell_measurement_reflns_used    25300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0550
_cell_measurement_theta_min      6.0690
_cell_volume                     2063.31(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford DIffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11376
_diffrn_reflns_theta_full        75.00
_diffrn_reflns_theta_max         76.58
_diffrn_reflns_theta_min         3.71
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         11377
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0637P)^2^+0.5002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1115
_reflns_number_gt                10399
_reflns_number_total             11377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol7b00693_si_002.cif
_cod_data_source_block           pattwi_hklf5
_cod_database_code               1545934