A multi-photon fluorescent probe based on quinoline groups for highly selective and sensitive detection of lipid droplets
Zhang, Sijing; Yang, Zhenghui; LI, Minghao; Zhang, Qiong; Tian, Xiaohe; Li, Dandan; Li, Shengli; Wu, Jieying; Tian, Yupeng; The Analyst  (2020) –; doi:10.1039/D0AN01847C

data_1559188
_publ_section_title
;
 A multi-photon fluorescent probe based on quinoline groups for highly
 selective and sensitive detection of lipid droplets
;
_journal_name_full               'The Analyst'
_journal_paper_doi               10.1039/D0AN01847C
_journal_year                    2020
_chemical_formula_moiety         'C19 H17 N O3'
_chemical_formula_sum            'C19 H17 N O3'
_chemical_formula_weight         307.35
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-12 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.861(6)
_cell_length_b                   8.4446(15)
_cell_length_c                   11.602(2)
_cell_measurement_reflns_used    5864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.015
_cell_measurement_theta_min      2.490
_cell_volume                     3219.5(10)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23591
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.506
_diffrn_reflns_theta_min         1.239
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5191
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1246 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.6963.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1296
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
 Flack x determined using 1263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6155
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+8.1823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2165
_reflns_Friedel_coverage         0.669
_reflns_Friedel_fraction_full    0.803
_reflns_Friedel_fraction_max     0.703
_reflns_number_gt                4040
_reflns_number_total             6155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0an01847c2.cif
_cod_data_source_block           a_CCDC2
_cod_original_formula_moiety     '0.13(C19 H17 N O3)'
_cod_original_formula_sum        'C2.38 H2.12 N0.12 O0.38'
_cod_original_formula_units_Z    64
_cod_original_formula_weight     38.42
_cod_database_code               1559188
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C43(H43A,H43B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15), C16(H16), C19(H19), C21(H21), C22(H22), C25(H25), C26(H26),
 C27(H27), C41(H41), C23(H23), C28(H28), C31(H31), C34(H34), C36(H36), C37(H37),
  C39(H39), C40(H40), C42(H42), C44(H44)
2.c Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C45(H45A,H45B,H45C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O4(H4), O2(H2), O1(H1)
;
_shelx_res_checksum              90514
_shelx_hkl_checksum              82219
_olex2_submission_special_instructions 'No special instructions were received'