(<i>E</i>)-3-{4,6-Dimethoxy-2-[(<i>E</i>)-4-methoxystyryl]-3-methylphenyl}-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
Yoo, Miri; Koh, Dongsoo; IUCrData 5 (2020) x200792–; doi:10.1107/S2414314620007920

data_1558330
_publ_section_title
;
 (<i>E</i>)-3-{4,6-Dimethoxy-2-[(<i>E</i>)-4-methoxystyryl]-3-methylphenyl}-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           HB4350
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x200792
_journal_paper_doi               10.1107/S2414314620007920
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C28 H28 O6'
_chemical_formula_moiety         'C28 H28 O6'
_chemical_formula_sum            'C28 H28 O6'
_chemical_formula_weight         460.50
_chemical_name_systematic
(<i>E</i>)-3-{4,6-dimethoxy-2-[(<i>E</i>)-4-methoxystyryl]-3-methylphenyl}-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9641(9)
_cell_length_b                   10.2338(9)
_cell_length_c                   23.541(2)
_cell_measurement_reflns_used    3197
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.47
_cell_volume                     2363.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega 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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14437
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0380P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2351
_reflns_number_total             4659
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb4350sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1558330
_cod_database_fobs_code          1558330