Three closely related (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(meth-oxy-phen-yl)prop-2-en-1-ones]: supra-molecular assemblies in one dimension mediated by hydrogen bonding and C-H⋯π inter-actions.
Sim, Aijia; Chidan Kumar, C. S.; Kwong, Huey Chong; Then, Li Yee; Win, Yip-Foo; Quah, Ching Kheng; Naveen, S.; Chandraju, S.; Lokanath, N. K.; Warad, Ismail; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 896–900; doi:10.1107/S2056989017007460

data_2311382
_publ_section_title
;
 Three closely related
 (2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-phenyl-ene)bis-[1-(meth-oxy-phen-yl)prop-2-en-1-ones]:
 supra-molecular assemblies in one dimension mediated by hydrogen bonding
 and C-H&#x22EF;\p inter-actions.
;
_journal_coeditor_code           HB7678
_journal_issue                   'Pt 6'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              896
_journal_page_last               900
_journal_paper_doi               10.1107/S2056989017007460
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C28 H26 O6'
_chemical_formula_moiety         'C28 H26 O6'
_chemical_formula_sum            'C28 H26 O6'
_chemical_formula_weight         458.49
_chemical_name_systematic
(2<i>E</i>,2'<i>E</i>)-3,3'-(1,4-Phenylene)bis[1-(3,4-dimethoxyphenyl)prop-2-en-1-one]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 103.602(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9595(6)
_cell_length_b                   21.0272(17)
_cell_length_c                   8.3297(7)
_cell_measurement_reflns_used    3549
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      2.70
_cell_volume                     1184.77(17)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXL2013 (Sheldrick, 2015) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12532
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.044
_diffrn_reflns_theta_min         1.937
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0557P)^2^+0.2808P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                2328
_reflns_number_total             3165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7678sup1.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2311382
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              95878
_shelx_res_checksum              26129
_shelxl_version_number           20.13