(2<i>E</i>)-1-(4-Aminophenyl)-3-(2-thienyl)prop-2-en-1-one ethanol hemisolvate
Fun, Hoong-Kun; Kobkeatthawin, Thawanrat; Chantrapromma, Suchada; Acta Crystallographica Section E 65 (2009) o2532–o2533; doi:10.1107/S1600536809037933

data_2223338
_publ_section_title
;
 (2<i>E</i>)-1-(4-Aminophenyl)-3-(2-thienyl)prop-2-en-1-one ethanol
 hemisolvate
;
_journal_coeditor_code           CI2908
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2532
_journal_page_last               o2533
_journal_paper_doi               10.1107/S1600536809037933
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H11 N O S, 0.5C2 H6 O'
_chemical_formula_moiety         'C13 H11 N O S, 0.5(C2 H6 O)'
_chemical_formula_sum            'C14 H14 N O1.5 S'
_chemical_formula_weight         252.32
_chemical_melting_point_gt       378
_chemical_melting_point_lt       379
_chemical_name_systematic
;
(2<i>E</i>)-1-(4-Aminophenyl)-3-(2-thienyl)prop-2-en-1-one ethanol
hemisolvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.14130(10)
_cell_length_b                   13.9754(2)
_cell_length_c                   18.2647(2)
_cell_measurement_reflns_used    4225
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      1.83
_cell_volume                     1312.35(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22258
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.8794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.042
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details 'Flack (1983), 1874 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4225
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0609
_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^)+(0.1552P)^2^+0.2319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2051
_reflns_number_gt                3893
_reflns_number_total             4225
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2908.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H14 N O1.50 S'
_cod_database_code               2223338
_cod_database_fobs_code          2223338