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_7063096
_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 O2'
_chemical_formula_sum            'C24 H17 N3 O2'
_chemical_formula_weight         379.921
_chemical_name_systematic        TR1
_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
_audit_creation_date             2023-01-29
_audit_creation_method
;
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                61.638(16)
_cell_angle_beta                 87.414(18)
_cell_angle_gamma                86.773(16)
_cell_formula_units_Z            4
_cell_length_a                   11.200(5)
_cell_length_b                   13.460(6)
_cell_length_c                   13.666(7)
_cell_measurement_reflns_used    648
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      21.06
_cell_measurement_theta_min      2.45
_cell_volume                     1809.6(15)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9771
_diffrn_measured_fraction_theta_max 0.9771
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1563
_diffrn_reflns_av_unetI/netI     0.2697
_diffrn_reflns_Laue_measured_fraction_full 0.9771
_diffrn_reflns_Laue_measured_fraction_max 0.9771
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19524
_diffrn_reflns_point_group_measured_fraction_full 0.9771
_diffrn_reflns_point_group_measured_fraction_max 0.9771
_diffrn_reflns_theta_full        24.9997
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8564.
The \l/2 correction factor is Not present.
;
_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    1.393
_exptl_crystal_description       block
_exptl_crystal_F_000             792.502
_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         3.6412
_refine_diff_density_min         -0.8706
_refine_diff_density_rms         0.1998
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             8.3076
_refine_ls_goodness_of_fit_ref   1.0860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     525
_refine_ls_number_reflns         6235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0860
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1149
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1772P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2939
_refine_ls_wR_factor_ref         0.4012
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2546
_reflns_number_total             6235
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj05832h2.cif
_cod_data_source_block           TR1_a
_cod_depositor_comments
;
Adding full bibliography for 7063095--7063097.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H33 N6 O4'
_cod_original_formula_weight         758.843
_cod_original_formula_moiety         'C24 H17 N3 O2, C24 H16 N3 O2'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1809.5(15)
_cod_database_code               7063096
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00L(H00L), C00O(H00O), C00R(H00R), C00U(H00U), C00V(H00V),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01d), C01C(H01e),
 C01D(H01f), C01E(H01h), C01G(H01G), C01H(H01o), C01I(H01I), C01J(H01J),
 C01K(H01p), C01L(H01q), C01M(H01M)
2.b Idealised Me refined as rotating group:
 C01B(H01a,H01b,H01c), C01F(H01k,H01l,H01n)
;
_olex2_exptl_crystal_mounting_method Loop
_olex2_submission_original_sample_id A
_olex2_submission_special_instructions 'No special instructions were received'