Crystal Structure of (E)-3-(4-methoxyphenyl)-1-(2,3,4-tris(benzyloxy)-6-hydroxyphenyl)prop-2-en-1-one, C37H32O6
Kuo, Chen-Miao; Hill, Tania N.; Bezuidenhoudt, Barend C. B.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 1155–1157; doi:10.1515/ncrs-2016-0098

data_8107129
_publ_section_title
;
 Crystal Structure of
 (E)-3-(4-methoxyphenyl)-1-(2,3,4-tris(benzyloxy)-6-hydroxyphenyl)prop-2-en-1-one,
 C37H32O6
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1155
_journal_page_last               1157
_journal_paper_doi               10.1515/ncrs-2016-0098
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C37 H32 O6'
_chemical_formula_sum            'C37 H32 O6'
_chemical_formula_weight         572.63
_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_date             2016-02-29T13:08:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.535(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5354(7)
_cell_length_b                   16.983(2)
_cell_length_c                   31.211(4)
_cell_measurement_reflns_used    4390
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.74
_cell_measurement_theta_min      2.49
_cell_volume                     2933.0(6)
_computing_cell_refinement       'Bruker SAINT-Plus [4]'
_computing_data_collection       'Bruker APEX2 [3]'
_computing_data_reduction        'Bruker SAINT-Plus and XPREP [4]'
_computing_molecular_graphics    'DIAMOND 3.0c [5]'
_computing_publication_material  'WinGX [6]'
_computing_structure_refinement  'SHELXL-97 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 APEX II 4K Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.1591
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34339
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9948
_exptl_absorpt_correction_T_min  0.9692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS [4]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0071(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.181
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                2760
_reflns_number_total             6333
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            suppl_ncrs-2016-0098_suppl.cif
_cod_data_source_block           12hek1_mp21_c
_cod_original_cell_volume        2932.9(7)
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               8107129