(2<i>E</i>)-1-(3,4-Dichlorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
Jasinski, Jerry P.; Golen, James A.; Nayak, Prakash S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 68 (2012) o366–; doi:10.1107/S1600536812000505

data_2233654
_publ_section_title
;
 (2<i>E</i>)-1-(3,4-Dichlorophenyl)-3-(2-hydroxyphenyl)prop-2-en-1-one
;
_journal_coeditor_code           VM2148
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o366
_journal_paper_doi               10.1107/S1600536812000505
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H10 Cl2 O2'
_chemical_formula_moiety         'C15 H10 Cl2 O2'
_chemical_formula_sum            'C15 H10 Cl2 O2'
_chemical_formula_weight         293.13
_chemical_name_systematic
;
(2<i>E</i>)-1-(3,4-Dichlorophenyl)-3-(2-hydroxyphenyl)prop-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                92.367(7)
_cell_angle_beta                 102.946(8)
_cell_angle_gamma                109.011(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2551(6)
_cell_length_b                   7.8351(7)
_cell_length_c                   12.8049(11)
_cell_measurement_reflns_used    1666
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      3.06
_cell_volume                     665.51(11)
_computing_cell_refinement
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_collection
'<i>CrysAlis PRO</i> (Oxford Diffraction, 2010)'
_computing_data_reduction
'<i>CrysAlis RED</i> (Oxford Diffraction, 2010)'
_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      173(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5430
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.9717
_exptl_absorpt_correction_T_min  0.8536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3174
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0532P)^2^+0.1793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                2417
_reflns_number_total             3174
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2148.cif
_cod_data_source_block           I
_cod_original_cell_volume        665.51(10)
_cod_database_code               2233654
_cod_database_fobs_code          2233654