1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
Ray J. Butcher; Yathirajan, H. S.; Ashalatha, B. V.; Narayana, B.; Sarojini, B. K.; Acta Crystallographica Section E 63 (2007) o1005–o1007; doi:10.1107/S1600536807003789

data_2212008
_publ_section_title
;
 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           AT2215
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1005
_journal_page_last               o1007
_journal_paper_doi               10.1107/S1600536807003789
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 Br N O S'
_chemical_formula_moiety         'C15 H14 Br N O S'
_chemical_formula_sum            'C15 H14 Br N O S'
_chemical_formula_weight         336.24
_chemical_name_systematic
;
1-(3-Bromo-2-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                94.4440(10)
_cell_angle_beta                 101.6730(10)
_cell_angle_gamma                107.3220(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6866(3)
_cell_length_b                   12.6923(4)
_cell_length_c                   12.8555(5)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.18
_cell_volume                     1461.51(9)
_computing_cell_refinement       APEX-2
_computing_data_collection       'APEX-2 (Bruker, 2006)'
_computing_data_reduction        APEX-2
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13636
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.5903
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0395P)^2^+0.3574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4472
_reflns_number_total             6034
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2215.cif
_cod_data_source_block           I
_cod_database_code               2212008
_cod_database_fobs_code          2212008