<i>N</i>-{3-[3-(2,2-Dimethylpropionyl)thioureido]propyl}-2,2-dimethylpropionamide
Yusof, M. Sukeri M.; Ayob, Noor Adila Che; Yamin, Bohari M.; Acta Crystallographica Section E 63 (2007) o4860–o4860; doi:10.1107/S1600536807059946

data_2216735
_publ_section_title
<i>N</i>-{3-[3-(2,2-Dimethylpropionyl)thioureido]propyl}-2,2-dimethylpropionamide
_journal_coeditor_code           RK2065
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4860
_journal_page_last               o4860
_journal_paper_doi               10.1107/S1600536807059946
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H27 N3 O2 S'
_chemical_formula_moiety         'C14 H27 N3 O2 S'
_chemical_formula_sum            'C14 H27 N3 O2 S'
_chemical_formula_weight         301.46
_chemical_name_systematic
;
N-{3-[3-(2,2-Dimethylpropionyl)thioureido]propyl}-2,2-dimethylpropionamide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.707(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.205(3)
_cell_length_b                   20.667(7)
_cell_length_c                   10.071(3)
_cell_measurement_reflns_used    873
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.97
_cell_volume                     1726.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material
;
SHELXTL (Sheldrick, 1997b), PARST (Nardelli, 1995) and PLATON
(Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 83.66
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9243
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_correction_T_min  0.9113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0671P)^2^+0.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                2048
_reflns_number_total             3210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216735
_cod_database_fobs_code          2216735