Crystal structures and Hirshfeld surface analyses of diphenylmethyl 2-(3,5-dimethoxyphenyl)acetate and diphenylmethyl 2-(3,4,5-trimethoxyphenyl)acetate
Kavitha, Manivel; Jayakodi, Chandiran; Meenambigai, Ganesan; Janarthanan, Sekar; Pazhamalai, Srinivasan; Selvanayagam, Sivashanmugam; Acta Crystallographica Section E Crystallographic Communications 81 (2025) –; doi:10.1107/S2056989025004943

data_2023522
_publ_section_title
;
 Crystal structures and Hirshfeld surface analyses of diphenylmethyl
 2-(3,5-dimethoxyphenyl)acetate and diphenylmethyl
 2-(3,4,5-trimethoxyphenyl)acetate
;
_journal_coeditor_code           WM5759
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989025004943
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          'C23 H22 O4'
_chemical_formula_moiety         'C23 H22 O4'
_chemical_formula_sum            'C23 H22 O4'
_chemical_formula_weight         362.40
_chemical_name_systematic
;
Diphenylmethyl 2-(3,5-dimethoxyphenyl)acetate
;
_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-2019/3
_cell_angle_alpha                111.817(4)
_cell_angle_beta                 96.977(4)
_cell_angle_gamma                99.925(4)
_cell_formula_units_Z            2
_cell_length_a                   8.5327(12)
_cell_length_b                   11.0216(15)
_cell_length_c                   11.4369(16)
_cell_measurement_reflns_used    6939
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.47
_cell_volume                     963.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015b), PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24070
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         1.959
_diffrn_source                   'i-mu-s microfocus source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.165
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.452
_refine_ls_extinction_coef       0.060(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0762P)^2^+0.4138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.2024
_reflns_number_gt                2717
_reflns_number_total             4782
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5759.cif
_cod_data_source_block           I
_cod_database_code               2023522
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.986
_shelx_hkl_checksum              64612
_shelx_res_checksum              50102