(1<i>E</i>,4<i>Z</i>,6<i>E</i>)-5-Hydroxy-1,7-bis(2-methoxyphenyl)-1,4,6-heptatrien-3-one
Zhao, Yiliang; Groundwater, Paul W.; Hibbs, David E.; Nguyen, Paul K.; Narlawar, Rajeshwar; Acta Crystallographica Section E 67 (2011) o1885–; doi:10.1107/S160053681102469X

data_2231352
_publ_section_title
;
 (1<i>E</i>,4<i>Z</i>,6<i>E</i>)-5-Hydroxy-1,7-bis(2-methoxyphenyl)-1,4,6-heptatrien-3-one
;
_journal_coeditor_code           XU5219
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1885
_journal_paper_doi               10.1107/S160053681102469X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C21 H20 O4'
_chemical_formula_moiety         'C21 H20 O4'
_chemical_formula_sum            'C21 H20 O4'
_chemical_formula_weight         336.37
_chemical_melting_point          397(2)
_chemical_name_systematic
;
(1<i>E</i>,4<i>Z</i>,6<i>E</i>)-5-Hydroxy-1,7-bis(2-methoxyphenyl)-1,4,6-
heptatrien-3-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.819(3)
_cell_angle_beta                 95.641(3)
_cell_angle_gamma                115.520(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3234(11)
_cell_length_b                   7.7960(12)
_cell_length_c                   16.897(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      1.13
_cell_volume                     852.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1999)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5805
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                2238
_reflns_number_total             2998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5219.cif
_cod_data_source_block           I
_cod_database_code               2231352
_cod_database_fobs_code          2231352