(<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej; Acta Crystallographica Section E 66 (2010) o1139–; doi:10.1107/S1600536810014364

data_2225904
_publ_section_title
;
 (<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           IM2193
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1139
_journal_paper_doi               10.1107/S1600536810014364
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C15 H13 Cl2 N O S'
_chemical_formula_moiety         'C15 H13 Cl2 N O S'
_chemical_formula_sum            'C15 H13 Cl2 N O S'
_chemical_formula_weight         326.22
_chemical_name_systematic
;
(<i>E</i>)-1-(2,5-Dichloro-3-thienyl)-3-[4-(dimethylamino)phenyl]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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.011(9)
_cell_angle_beta                 79.710(10)
_cell_angle_gamma                73.070(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2637(9)
_cell_length_b                   8.1136(9)
_cell_length_c                   13.478(2)
_cell_measurement_reflns_used    5611
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.1955
_cell_measurement_theta_min      2.6208
_cell_volume                     747.17(17)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
Stereochemical Workstation Operation Manual (Siemens, 1989) and
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scan'
_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    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8710
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.397
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0546P)^2^+0.1725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                2403
_reflns_number_total             3152
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            im2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        747.2(2)
_cod_database_code               2225904
_cod_database_fobs_code          2225904