3-(Biphenyl-1-yl)-1-(4-<i>tert</i>-butylphenyl)-3-hydroxyprop-2-en-1-one
Chun-Yang Zheng; Jing Zheng; Dun-Jia Wang; Acta Crystallographica Section E 63 (2007) o3633–o3633; doi:10.1107/S1600536807031133

data_2214755
_publ_section_title
;
 3-(Biphenyl-1-yl)-1-(4-<i>tert</i>-butylphenyl)-3-hydroxyprop-2-en-1-one
;
_journal_coeditor_code           IS2173
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3633
_journal_page_last               o3633
_journal_paper_doi               10.1107/S1600536807031133
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H24 O2'
_chemical_formula_moiety         'C25 H24 O2'
_chemical_formula_sum            'C25 H24 O2'
_chemical_formula_weight         356.44
_chemical_melting_point          396
_chemical_name_systematic
;
3-(Biphenyl-1-yl)-1-(4-tert-butylphenyl)-3-hydroxyprop-2-en-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                99.040(2)
_cell_angle_beta                 90.873(2)
_cell_angle_gamma                106.053(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5578(6)
_cell_length_b                   11.3548(13)
_cell_length_c                   14.1560(13)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      24.07
_cell_measurement_theta_min      2.19
_cell_volume                     998.49(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6592
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3845
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0781P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                2189
_reflns_number_total             3845
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2173.cif
_cod_data_source_block           I
_cod_database_code               2214755
_cod_database_fobs_code          2214755