Rotors of BOSCHIBAs as endoplasmic reticulum fluorescent probes in HeLa and human umbilical vein endothelial cells
López-Espejel, Margarita; Ibarra-Rodríguez, Marisol; Muñoz-Flores, Blanca M.; Bahena-Villarreal, Marcos R.; Cavazos-Jaramillo, Azael A.; Garza-Villegas, Mónica D.; Rodríguez-Padilla, Cristina; Luna-Cruz, Itza E.; Dias, H. V. Rasika; Alcocer-González, Juan M.; Jiménez-Pérez, Víctor M.; New Journal of Chemistry 47 (2023) 7975–7985; doi:10.1039/D2NJ04932E

data_7062334
_publ_section_title
;
 Rotors of BOSCHIBAs as endoplasmic reticulum fluorescent probes in HeLa
 and human umbilical vein endothelial cells
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7975
_journal_page_last               7985
_journal_paper_doi               10.1039/D2NJ04932E
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C48 H54 B2 N2 O6, 2(C3 H6 O)'
_chemical_formula_sum            'C54 H66 B2 N2 O8'
_chemical_formula_weight         892.70
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-07
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-07 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.315(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1277(6)
_cell_length_b                   17.2960(13)
_cell_length_c                   18.0136(13)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.99
_cell_volume                     2532.3(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.996
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0568 before and 0.0510 after correction. The Ratio of minimum to maximum transmission is 0.8995. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0566P)^2^+1.6733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5284
_reflns_number_total             6270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj04932e2.cif
_cod_data_source_block           rad592_0m_a
_cod_depositor_comments          'Adding full bibliography for 7062334.cif.'
_cod_database_code               7062334
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Restrained distances
 C26-C27
 2.603 with sigma of 0.001
 C26A-C27A
 2.603 with sigma of 0.001
 O4A-C25A \\sim O4-C25
 with sigma of 0.004
 C26-C25 \\sim C27-C25 \\sim C26A-C25A \\sim C27A-C25A
 with sigma of 0.004
2. Restrained planarity
 C25A, O4A, C26A, C27A
 with sigma of 0.05
 C27, O4, C25, C26
 with sigma of 0.05
3. Uiso/Uaniso restraints and constraints
Uanis(C25A) \\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C27A)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 C25A, C26A, C27A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O4A)=Sof(C25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=
 Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(O4)=Sof(C25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3A), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13), C23(H23), C24(H24)
6.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F)
6.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_shelx_res_checksum              78049
_olex2_submission_special_instructions 'No special instructions were received'