Intermolecular hydrogen bonding-assisted aggregation induced emission in quinolone–quinazoline conjugates and their potential use in acidochromism
Ali, Irshad; Dwivedi, Bhupendra Kumar; Singh, Vishwa Deepak; Pandey, Daya Shankar; New Journal of Chemistry 48 (2024) 6943–6953; doi:10.1039/D3NJ05832H

data_7063097
_publ_section_title
;
 Intermolecular hydrogen bonding-assisted aggregation induced emission in
 quinolone--quinazoline conjugates and their potential use in
 acidochromism
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6943
_journal_page_last               6953
_journal_paper_doi               10.1039/D3NJ05832H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C24 H17 N3 O'
_chemical_formula_sum            'C24 H17 N3 O'
_chemical_formula_weight         363.422
_chemical_name_systematic        Me
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-01-29
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;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2024-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                104.428(2)
_cell_angle_beta                 100.592(2)
_cell_angle_gamma                106.453(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8230(2)
_cell_length_b                   9.2762(2)
_cell_length_c                   12.4666(3)
_cell_measurement_reflns_used    9374
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.59
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_cell_volume                     911.44(4)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293.00
_diffrn_measured_fraction_theta_full 0.9922
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_measurement_device_type
'CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.9922
_diffrn_reflns_Laue_measured_fraction_max 0.9922
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
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_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31491
_diffrn_reflns_point_group_measured_fraction_full 0.9922
_diffrn_reflns_point_group_measured_fraction_max 0.9922
_diffrn_reflns_theta_full        24.9948
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  27.5
_exptl_absorpt_correction_T_min  2.4
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   R
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       block
_exptl_crystal_F_000             380.228
_exptl_crystal_preparation       MeOH
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.2279
_refine_diff_density_min         -0.3090
_refine_diff_density_rms         0.0606
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_refine_ls_d_res_low             8.1759
_refine_ls_goodness_of_fit_ref   1.1552
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1552
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0688P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2226
_reflns_number_total             3191
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj05832h2.cif
_cod_data_source_block           ME-PARA_autored
_cod_depositor_comments
'Adding full bibliography for 7063095--7063097.cif.'
_cod_database_code               7063097
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C3(H3), C16(H16), C21(H21), C20(H20), C19(H19),
 C18(H18), C24(H24), C17(H17), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_original_sample_id A
_olex2_submission_special_instructions 'No special instructions were received'