3-(9<i>H</i>-Fluoren-9-yl)-3-(4-methylphenyl)-1-phenylpropan-1-one
Hu, Wei-Bing; Cui, Zhi-Cai; Liu, Xin-Ping; Feng, Fu; Acta Crystallographica Section E 68 (2012) o2820–; doi:10.1107/S1600536812036847

data_2236729
_publ_section_title
;
 3-(9<i>H</i>-Fluoren-9-yl)-3-(4-methylphenyl)-1-phenylpropan-1-one
;
_journal_coeditor_code           XU5614
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2820
_journal_paper_doi               10.1107/S1600536812036847
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H24 O'
_chemical_formula_moiety         'C29 H24 O'
_chemical_formula_sum            'C29 H24 O'
_chemical_formula_weight         388.48
_chemical_name_systematic
;
3-(9<i>H</i>-Fluoren-9-yl)-3-(4-methylphenyl)-1-phenylpropan-1-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                75.500(3)
_cell_angle_beta                 68.681(3)
_cell_angle_gamma                84.315(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7188(16)
_cell_length_b                   10.8189(18)
_cell_length_c                   11.5132(19)
_cell_measurement_reflns_used    2741
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.13
_cell_measurement_theta_min      2.25
_cell_volume                     1091.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11991
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0713P)^2^+0.0224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                3125
_reflns_number_total             4508
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5614.cif
_cod_data_source_block           I
_cod_database_code               2236729
_cod_database_fobs_code          2236729