Fluorescent-state switching of a 10-hydroxybezo[h]quinoline skeleton through the electronic nature of substituents
Miwa, Marino; Ito, Akitaka; RSC Advances 16 (2026) 8453–8465; doi:10.1039/D5RA09266C

data_7251593
_publ_section_title
;
 Fluorescent-state switching of a 10-hydroxybezo[h]quinoline skeleton
 through the electronic nature of substituents
;
_journal_issue                   10
_journal_name_full               'RSC Advances'
_journal_page_first              8453
_journal_page_last               8465
_journal_paper_doi               10.1039/D5RA09266C
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C27 H21 N O3'
_chemical_formula_sum            'C27 H21 N O3'
_chemical_formula_weight         407.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-11-24 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.576(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7730(4)
_cell_length_b                   24.1239(8)
_cell_length_c                   9.6591(4)
_cell_measurement_reflns_used    8302
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.0900
_cell_measurement_theta_min      2.3710
_cell_volume                     1937.74(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.47a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -68.00  51.00   0.50    8.63    --   12.56 -27.00   5.00  238
  2  \w    -19.00  32.00   0.50    8.63    --  -13.19 -99.00 -90.00  102
  3  \w     31.00  95.00   0.50    8.63    --   12.56  27.00 168.00  128
  4  \w     57.00  94.00   0.50    8.63    --   12.56 178.00   0.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0850831000
_diffrn_orient_matrix_UB_12      0.0005608000
_diffrn_orient_matrix_UB_13      0.0270426000
_diffrn_orient_matrix_UB_21      -0.0030593000
_diffrn_orient_matrix_UB_22      0.0105685000
_diffrn_orient_matrix_UB_23      0.0677083000
_diffrn_orient_matrix_UB_31      0.0003910000
_diffrn_orient_matrix_UB_32      -0.0274372000
_diffrn_orient_matrix_UB_33      0.0265582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11936
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.379
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.47a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.964
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0480P)^2^+0.8243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3534
_reflns_number_total             3954
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra09266c2.cif
_cod_data_source_block           mm1-136_1
_cod_database_code               7251593
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C108 H80 N4 O12 '
_diffrn_oxdiff_digest_frames
;
01389d23ff8f5efc577a7fe08cf1a3437d005425cff
;
_diffrn_oxdiff_digest_hkl
;
0195634fbd945bb44b7b5ee1707842ba352601
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_olex2_date_sample_completion    2021-01-21
_olex2_date_sample_data_collection 2021-01-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.839