<i>N</i>-Acetyl-<i>N</i>',<i>N</i>'-(butane-1,4-diyl)thiourea
Dillen, Jan; Woldu, Mengistu Ghebreysus; Koch, Klaus R.; Acta Crystallographica Section E 62 (2006) o5228–o5229; doi:10.1107/S1600536806043066

data_2211219
_publ_section_title
;
 <i>N</i>-Acetyl-<i>N</i>',<i>N</i>'-(butane-1,4-diyl)thiourea
;
_journal_coeditor_code           TK2088
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5228
_journal_page_last               o5229
_journal_paper_doi               10.1107/S1600536806043066
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H18 N2 O S'
_chemical_formula_moiety         'C10 H18 N2 O S'
_chemical_formula_sum            'C10 H18 N2 O S'
_chemical_formula_weight         214.32
_chemical_name_systematic
;
N-Acetyl-N',N'-(butane-1,4-diyl)thiourea
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.243(4)
_cell_length_b                   9.924(3)
_cell_length_c                   10.002(3)
_cell_measurement_reflns_used    13163
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.1
_cell_volume                     1215.2(7)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker 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  0.049
_diffrn_reflns_av_sigmaI/netI    0.042
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13163
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.16
_refine_ls_abs_structure_details 'Flack (1983), 1287 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2882
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                2680
_reflns_number_total             2882
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2088.cif
_cod_data_source_block           I
_cod_original_cell_volume        1215.1(7)
_cod_database_code               2211219
_cod_database_fobs_code          2211219