1-[2-(4-Isobutylphenyl)propanoyl]thiosemicarbazide
Fun, Hoong-Kun; Kia, Reza; Jebas, Samuel Robinson; Sujith, K. V.; Kalluraya, B.; Acta Crystallographica Section E 65 (2009) o621–; doi:10.1107/S1600536809006527

data_2221048
_publ_section_title
;
 1-[2-(4-Isobutylphenyl)propanoyl]thiosemicarbazide
;
_journal_coeditor_code           DN2428
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o621
_journal_paper_doi               10.1107/S1600536809006527
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H21 N3 O S'
_chemical_formula_moiety         'C14 H21 N3 O S'
_chemical_formula_sum            'C14 H21 N3 O S'
_chemical_formula_weight         279.40
_chemical_melting_point          335
_chemical_name_systematic
;
1-[2-(4-Isobutylphenyl)propanoyl]thiosemicarbazide
;
_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                97.9350(10)
_cell_angle_beta                 98.4180(10)
_cell_angle_gamma                96.2930(10)
_cell_formula_units_Z            2
_cell_length_a                   5.53470(10)
_cell_length_b                   10.6209(3)
_cell_length_c                   13.1435(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      38.23
_cell_measurement_theta_min      2.32
_cell_volume                     750.30(3)
_computing_cell_refinement       'APEX2 (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      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII 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  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18596
_diffrn_reflns_theta_full        34.99
_diffrn_reflns_theta_max         34.99
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_correction_T_min  0.8939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.320
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         6524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0344
_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^)+(0.0494P)^2^+0.1966P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                5896
_reflns_number_total             6524
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2428.cif
_cod_data_source_block           I
_cod_database_code               2221048
_cod_database_fobs_code          2221048