1-(3-Benzyl-4,6-dibenzyloxy-2-hydroxyphenyl)ethanone
Hill, Tania N.; Kuo, C.-M.; Bezuidenhoudt, Barend C. B.; Acta Crystallographica Section E 68 (2012) o2863–; doi:10.1107/S160053681203588X

data_2236512
_publ_section_title
;
 1-(3-Benzyl-4,6-dibenzyloxy-2-hydroxyphenyl)ethanone
;
_journal_coeditor_code           NG5288
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2863
_journal_paper_doi               10.1107/S160053681203588X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H26 O4'
_chemical_formula_moiety         'C29 H26 O4'
_chemical_formula_sum            'C29 H26 O4'
_chemical_formula_weight         438.5
_chemical_name_systematic
;
1-(3-Benzyl-4,6-dibenzyloxy-2-hydroxyphenyl)ethanone
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.412(3)
_cell_angle_beta                 94.139(3)
_cell_angle_gamma                105.102(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2349(5)
_cell_length_b                   10.5411(7)
_cell_length_c                   13.5115(9)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.42
_cell_volume                     1125.66(13)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K KappaCCD'
_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  0.0322
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22325
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.2817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                4071
_reflns_number_total             5521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5288.cif
_cod_data_source_block           I
_cod_database_code               2236512
_cod_database_fobs_code          2236512