Substituted <i>meso</i>-vinyl-BODIPY as thiol-selective fluorogenic probes for sensing unfolded proteins in the endoplasmic reticulum.
Mu, Huiying; Miki, Koji; Kubo, Takuya; Otsuka, Koji; Ohe, Kouichi; Chemical communications (Cambridge, England) 57 (2021) 1818–1821; doi:10.1039/d0cc08160d

data_7127828
_publ_section_title
;
 Substituted <i>meso</i>-vinyl-BODIPY as thiol-selective fluorogenic
 probes for sensing unfolded proteins in the endoplasmic reticulum.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1818
_journal_page_last               1821
_journal_paper_doi               10.1039/d0cc08160d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C15 H16 B Cl F2 N2'
_chemical_formula_sum            'C15 H16 B Cl F2 N2'
_chemical_formula_weight         308.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-09-30 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                109.950(10)
_cell_angle_beta                 102.666(11)
_cell_angle_gamma                98.075(6)
_cell_formula_units_Z            2
_cell_length_a                   8.337(8)
_cell_length_b                   8.954(9)
_cell_length_c                   10.867(11)
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.10
_cell_volume                     723.2(12)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b46 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0667
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.279
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.300
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_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.4900\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                2294
_reflns_number_total             3162
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0cc08160d2.cif
_cod_data_source_block           20200909-04
_cod_depositor_comments          'Adding full bibliography for 7127828.cif.'
_cod_database_code               7127828