Synthesis and crystal structure of (2E)-1-[3,5-bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
Jeyashri, K. R.; Logeshwari, G.; Rajapandiyan, U.; Sivakumar, K.; Selvanayagam, S.; Manikandan, H.; Kaviyarasu, K.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024007552

data_2023236
_publ_section_title
;
 Synthesis and crystal structure of
 (2E)-1-[3,5-bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB8103
_journal_issue                   9
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024007552
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C31 H28 O4'
_chemical_formula_moiety         'C31 H28 O4'
_chemical_formula_sum            'C31 H28 O4'
_chemical_formula_weight         464.53
_chemical_name_common            Organic
_chemical_name_systematic
;
(2<i>E</i>)-1-[3,5-Bis(benzyloxy)phenyl]-3-(4-ethoxyphenyl)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-2019/3
_cell_angle_alpha                100.153(3)
_cell_angle_beta                 107.292(3)
_cell_angle_gamma                90.789(4)
_cell_formula_units_Z            2
_cell_length_a                   9.0494(9)
_cell_length_b                   10.0326(11)
_cell_length_c                   14.6932(15)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5745
_cell_measurement_theta_min      2.3033
_cell_volume                     1250.6(2)
_computing_cell_refinement
;
SAINT V8.38A (Bruker, 2017)
;
_computing_data_collection
;
APEX3 v2017.3-0 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT V8.38A (Bruker, 2017)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2020)
;
_computing_publication_material
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest XRD'
_diffrn_measurement_method       'Omega and Phi Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30243
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.984
_diffrn_reflns_theta_min         2.303
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0755P)^2^+0.3440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                3607
_reflns_number_total             5428
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8103.cif
_cod_data_source_block           I
_cod_database_code               2023236
_shelx_hkl_checksum              1966
_shelx_res_checksum              87824