(1<i>E</i>)-5-Amino-1,5-bis[4-(methylsulfanyl)phenyl]pent-1-en-3-one
Harrison, William T. A.; Sarojini, B. K.; Bindya, S.; Narayana, B.; Yathirajan, H. S.; Acta Crystallographica Section E 63 (2007) o3142–o3142; doi:10.1107/S1600536807026049

data_2214334
_publ_section_title
;
 (1<i>E</i>)-5-Amino-1,5-bis[4-(methylsulfanyl)phenyl]pent-1-en-3-one
;
_journal_coeditor_code           LW2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3142
_journal_page_last               o3142
_journal_paper_doi               10.1107/S1600536807026049
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H21 N O S2'
_chemical_formula_moiety         'C19 H21 N O S2'
_chemical_formula_sum            'C19 H21 N O S2'
_chemical_formula_weight         343.49
_chemical_name_systematic
;
(1E)-5-Amino-1,5-bis[4-(methylsulfanyl)phenyl]pent-1-en-3-one
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   16.705(3)
_cell_length_b                   5.5968(10)
_cell_length_c                   37.730(7)
_cell_measurement_reflns_used    723
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      4.41
_cell_volume                     3527.5(11)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            17587
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         4.25
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0713P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                1465
_reflns_number_total             3278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lw2020.cif
_cod_data_source_block           I
_cod_database_code               2214334
_cod_database_fobs_code          2214334