2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile
Ma, Ben; Zhou, Hongyan; Yang, Jingya; Acta Crystallographica Section E 70 (2014) o259–; doi:10.1107/S1600536814002335

data_2239458
_publ_section_title
;
 2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o259
_journal_paper_doi               10.1107/S1600536814002335
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C16 H12 Cl N O'
_chemical_formula_moiety         'C16 H12 Cl N O'
_chemical_formula_sum            'C16 H12 Cl N O'
_chemical_formula_weight         269.72
_chemical_melting_point          383
_chemical_name_systematic
;
2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2013.11.15 svn.r2834 for OlexSys, GUI svn.r4720)
;
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_cell_length_b                   9.1889(10)
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_cell_measurement_pressure       101.325
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_cell_measurement_theta_max      22.5520
_cell_measurement_theta_min      3.6710
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_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Eos)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         3.172
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58420
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.4921P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1447
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_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2493sup1.cif
_cod_data_source_block           I
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_cod_database_fobs_code          2239458
_shelx_hkl_checksum              62858
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