1-{5-[2-Chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl}ethanone
Lytvyn, Roman; Horak, Yuri; Matiychuk, Vasyl; Obushak, Mykola; Kinzhybalo, Vasyl; Acta Crystallographica Section E 67 (2011) o585–; doi:10.1107/S1600536811003965

data_2229358
_publ_section_title
;
 1-{5-[2-Chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl}ethanone
;
_journal_coeditor_code           DS2088
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o585
_journal_paper_doi               10.1107/S1600536811003965
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H8 Cl F3 O S'
_chemical_formula_moiety         'C13 H8 Cl F3 O S'
_chemical_formula_sum            'C13 H8 Cl F3 O S'
_chemical_formula_weight         304.70
_chemical_melting_point          347
_chemical_name_systematic
;
1-{5-[2-Chloro-5-(trifluoromethyl)phenyl]thiophen-2-yl}ethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.330(6)
_cell_length_b                   10.809(4)
_cell_length_c                   7.676(3)
_cell_measurement_reflns_used    11592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.92
_cell_measurement_theta_min      2.28
_cell_volume                     1269.2(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'Kuma KM-4-CCD'
_diffrn_measurement_method       \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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16021
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         33.77
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.49
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                3093
_reflns_number_total             4377
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2088.cif
_cod_data_source_block           I
_cod_original_cell_volume        1269.3(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229358
_cod_database_fobs_code          2229358