Crystal structure, Hirshfeld surface analysis and DFT studies of 1,3-bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
Taia, Abdelmaoujoud; Essaber, Mohamed; Hökelek, Tuncer; Aatif, Abdeljalil; Mague, Joel T.; Alsalme, Ali; Al-Zaqri, Nabil; Acta Crystallographica Section E 76 (2020) 344–348; doi:10.1107/S2056989020001681

data_2243287
_publ_section_title
;
 Crystal structure, Hirshfeld surface analysis and DFT studies of
 1,3-bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
;
_journal_coeditor_code           WM5538
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              344
_journal_page_last               348
_journal_paper_doi               10.1107/S2056989020001681
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C23 H28 O4'
_chemical_formula_moiety         'C23 H28 O4'
_chemical_formula_sum            'C23 H28 O4'
_chemical_formula_weight         368.45
_chemical_name_systematic
;
1,3-Bis[2-methoxy-4-(prop-2-en-1-yl)phenoxy]propane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.858(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4741(5)
_cell_length_b                   5.0224(2)
_cell_length_c                   25.5180(9)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.4202
_cell_measurement_theta_min      3.5160
_cell_volume                     1953.90(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13935
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.413
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_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    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.271
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.227
_refine_ls_extinction_coef       0.0071(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018</i> (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0537P)^2^+0.5337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                3049
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5538sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2243287
_cod_database_fobs_code          2243287
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              8976
_shelx_res_checksum              44166