(1<i>E</i>,4<i>E</i>)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one
Ruanwas, Pumsak; Chantrapromma, Suchada; Ghabbour, Hazem A.; Fun, Hoong-Kun; Acta Crystallographica Section E 70 (2014) o589–o590; doi:10.1107/S1600536814008356

data_2239499
_publ_section_title
;
 (1<i>E</i>,4<i>E</i>)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one
;
_journal_coeditor_code           SJ5396
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o589
_journal_page_last               o590
_journal_paper_doi               10.1107/S1600536814008356
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H32 N2 O'
_chemical_formula_moiety         'C25 H32 N2 O'
_chemical_formula_sum            'C25 H32 N2 O'
_chemical_formula_weight         376.53
_chemical_melting_point_gt       440
_chemical_melting_point_lt       441
_chemical_name_systematic
;
(1<i>E</i>,4<i>E</i>)-1,5-Bis[4-(diethylamino)phenyl]penta-1,4-dien-3-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.2621(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4290(4)
_cell_length_b                   40.4773(16)
_cell_length_c                   10.8087(5)
_cell_measurement_reflns_used    10289
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.16
_cell_volume                     4489.8(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2009)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2009)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2009)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008), PLATON (Spek, 2009), Mercury (Macrae
<i>et al.</i>,
2006) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXTL</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            79317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9773
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+2.8109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2695
_reflns_number_gt                5710
_reflns_number_total             10289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5396sup1.cif
_cod_data_source_block           I
_cod_database_code               2239499
_cod_database_fobs_code          2239499