Acyl-caged rhodamines: photo-controlled and self-calibrated generation of acetyl radicals for neural function recovery in early AD mice.
Luo, Xiao; Zhang, Zhonghui; Wang, Jie; Wang, Xueli; Zhang, Yani; Chen, Jinquan; Ge, Guangbo; Yang, Wen; Qian, Xuhong; Tian, Yang; Yang, Youjun; Chemical science 14 (2023) 11689–11698; doi:10.1039/d3sc03035k

data_1569875
_publ_section_title
;
 Acyl-caged rhodamines: photo-controlled and self-calibrated generation of
 acetyl radicals for neural function recovery in early AD mice.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11689
_journal_page_last               11698
_journal_paper_doi               10.1039/d3sc03035k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C29 H34 N2 O2'
_chemical_formula_sum            'C29 H34 N2 O2'
_chemical_formula_weight         442.58
_chemical_name_systematic        lji
_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     dual
_audit_creation_date             2020-07-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-08-23 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                84.927(2)
_cell_angle_beta                 82.985(2)
_cell_angle_gamma                69.699(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6372(5)
_cell_length_b                   9.3281(6)
_cell_length_c                   18.7886(12)
_cell_measurement_reflns_used    9187
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.640
_cell_measurement_theta_min      2.526
_cell_volume                     1244.44(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1785
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16776
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.714
_diffrn_reflns_theta_min         2.525
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dull light white'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1090
_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^)+(0.0125P)^2^+1.8144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2937
_reflns_number_total             5564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03035k2.cif
_cod_data_source_block           mo_20200630e_0m
_cod_depositor_comments
'Adding full bibliography for 1569874--1569875.cif.'
_cod_database_code               1569875
_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
2. Rigid bond restraints
 N1, C18
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 N1, C16
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C14(H14A,H14B), C16(H16A,H16B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C1(H1), C4(H4), C12(H12), C23(H23), C3(H3), C13(H13), C27(H27),
 C24(H24), C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C15(H15A,H15B,
 H15C), C17(H17A,H17B,H17C)
;
_shelx_res_checksum              79165
_olex2_submission_special_instructions 'No special instructions were received'