1-(2-Naphthyl)-3-phenylprop-2-en-1-one
Tang, Si-Ping; Kuang, Dai-Zhi; Feng, Yong-Lan; Chen, Man-Sheng; Li, Wei; Acta Crystallographica Section E 65 (2009) o1785–; doi:10.1107/S1600536809025483

data_2222533
_publ_section_title
;
 1-(2-Naphthyl)-3-phenylprop-2-en-1-one
;
_journal_coeditor_code           AT2828
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1785
_journal_paper_doi               10.1107/S1600536809025483
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H14 O'
_chemical_formula_moiety         'C19 H14 O'
_chemical_formula_sum            'C19 H14 O'
_chemical_formula_weight         258.30
_chemical_name_systematic
;
1-(2-Naphthyl)-3-phenylprop-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                98.746(2)
_cell_angle_beta                 91.222(2)
_cell_angle_gamma                105.7640(10)
_cell_formula_units_Z            4
_cell_length_a                   9.5878(8)
_cell_length_b                   9.6111(8)
_cell_length_c                   15.5358(13)
_cell_measurement_reflns_used    2584
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.23
_cell_volume                     1358.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10623
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9815
_exptl_absorpt_correction_T_min  0.9717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0943P)^2^+0.07P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                3483
_reflns_number_total             5271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2828.cif
_cod_data_source_block           I
_cod_database_code               2222533
_cod_database_fobs_code          2222533