Crystal structure and Hirshfeld surface analysis of the chalcone derivative (2E)-3-[4-(diphenylamino)phenyl]-1-[4-(prop-1-yn-2-yloxy)phenyl]prop-2-en-1-one
Madhan, Sundarasamy; Nizam Mohideen, Mohamed Hanifa; Viswanathan, Vijayan; Velmurugan, Devadasan; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989024011721

data_2023326
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of the chalcone
 derivative
 (2E)-3-[4-(diphenylamino)phenyl]-1-[4-(prop-1-yn-2-yloxy)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           WM5735
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024011721
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C30 H23 N O2'
_chemical_formula_moiety         'C30 H23 N O2'
_chemical_formula_sum            'C30 H23 N O2'
_chemical_formula_weight         429.49
_chemical_name_systematic
(2<i>E</i>)-3-[4-(Diphenylamino)phenyl]-1-[4-(prop-1-yn-2-yloxy)phenyl]prop-2-en-1-one
_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-2018/3
_cell_angle_alpha                87.546(2)
_cell_angle_beta                 86.6050(10)
_cell_angle_gamma                70.914(3)
_cell_formula_units_Z            2
_cell_length_a                   9.63370(10)
_cell_length_b                   9.8825(2)
_cell_length_c                   12.8446(3)
_cell_measurement_reflns_used    4720
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.480
_cell_measurement_theta_min      1.589
_cell_volume                     1153.26(4)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and PLATON
(Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17043
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.480
_diffrn_reflns_theta_min         1.589
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       Block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.140
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4720
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0573P)^2^+0.1568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                3564
_reflns_number_total             4720
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5735.cif
_cod_data_source_block           I
_cod_database_code               2023326
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              77027
_shelx_res_checksum              5163