2-Benzyl-1,3-diphenylpropane-1,3-dione
Nenad Judaš; Branko Kaitner; Acta Crystallographica Section E 61 (2005) o4008–o4010; doi:10.1107/S1600536805035476

data_2207605
_publ_section_title
;
 2-Benzyl-1,3-diphenylpropane-1,3-dione
;
_journal_coeditor_code           NC6049
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4008
_journal_page_last               o4010
_journal_paper_doi               10.1107/S1600536805035476
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C22 H18 O2'
_chemical_formula_moiety         'C22 H18 O2'
_chemical_formula_sum            'C22 H18 O2'
_chemical_formula_weight         314.36
_chemical_melting_point          373
_chemical_name_common            \a-benzyldibenzoylmethane
_chemical_name_systematic
;
2-benzyl-1,3-diphenylpropane-1,3-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.562(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2935(6)
_cell_length_b                   10.9060(6)
_cell_length_c                   15.4090(7)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      10.0
_cell_volume                     1710.55(16)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED  (Stoe & Cie, 1995)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997), MERCURY (Version 1.2.1; Bruno
<i>et al.</i>,  2002) RasTop (Valadon, 2004) and POV-Ray
(Version 3.6; Persistence of Vision,
2004)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3866
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.91
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0512
_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^)+(0.079P)^2^+0.4571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1520
_reflns_number_gt                2731
_reflns_number_total             3733
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc6049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207605
_cod_database_fobs_code          2207605