(2<i>E</i>)-1-(3-Chlorophenyl)-3-phenylprop-2-en-1-one
Jasinski, Jerry P.; Butcher, Ray J.; Narayana, B.; Veena, K.; Yathirajan, H. S.; Acta Crystallographica Section E 66 (2010) o157–; doi:10.1107/S1600536809053458

data_2224791
_publ_section_title
;
 (2<i>E</i>)-1-(3-Chlorophenyl)-3-phenylprop-2-en-1-one
;
_journal_coeditor_code           TK2596
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o157
_journal_paper_doi               10.1107/S1600536809053458
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H11 Cl O'
_chemical_formula_moiety         'C15 H11 Cl O'
_chemical_formula_sum            'C15 H11 Cl O'
_chemical_formula_weight         242.69
_chemical_name_systematic
;
(2<i>E</i>)-1-(3-Chlorophenyl)-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
_cell_angle_alpha                83.182(11)
_cell_angle_beta                 89.422(10)
_cell_angle_gamma                86.662(11)
_cell_formula_units_Z            2
_cell_length_a                   5.8388(7)
_cell_length_b                   7.5975(11)
_cell_length_c                   13.1300(16)
_cell_measurement_reflns_used    3077
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.8
_cell_measurement_theta_min      5.9
_cell_volume                     577.35(13)
_computing_cell_refinement
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_data_collection
'<i>CrysAlis Pro</i> (Oxford Diffraction, 2007)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i>) (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with a Ruby (Gemini Cu) detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3661
_diffrn_reflns_theta_full        67.5
_diffrn_reflns_theta_max         73.8
_diffrn_reflns_theta_min         5.9
_diffrn_standards_decay_%        <2%
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max_lt       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^)+(0.0647P)^2^+0.2987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.098
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                2148
_reflns_number_total             2243
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2596.cif
_cod_data_source_block           I
_cod_database_code               2224791
_cod_database_fobs_code          2224791