Derivative of clove oil used as a chemosensor for the colorimetric and fluorometric detection of Al3+: crystal structure description and live cell imaging
Khatun, Mohafuza; Mandal, Jayanta; Ganguly, Rajdeep; Barui, Ananya; Banerjee, Snehasis; Saha, Amrita; New Journal of Chemistry 49 (2025) 3724–3735; doi:10.1039/D4NJ04724A

data_7063623
_publ_section_title
;
 Derivative of clove oil used as a chemosensor for the colorimetric and
 fluorometric detection of Al3+: crystal structure description and live
 cell imaging
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3724
_journal_page_last               3735
_journal_paper_doi               10.1039/D4NJ04724A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_sum            'C37 H36 N4 O4'
_chemical_formula_weight         600.70
_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
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2025-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.1270(10)
_cell_angle_beta                 103.7440(10)
_cell_angle_gamma                94.6350(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3947(3)
_cell_length_b                   12.3486(3)
_cell_length_c                   14.4715(4)
_cell_measurement_reflns_used    7140
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.127
_cell_measurement_theta_min      1.662
_cell_volume                     1618.23(8)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.127
_diffrn_reflns_theta_min         1.662
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7140
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0726
_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^)+(0.1049P)^2^+1.1747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5687
_reflns_number_total             7140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04724a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7063623.cif.'
_cod_database_code               7063623
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              5578
_shelx_hkl_checksum              54509