Ethyl 2-[(carbamothioylamino)imino]propanoate
Corrêa, Charlane C.; Graúdo, José Eugênio J.C.; de Oliveira, Luiz Fernando C.; de Almeida, Mauro V.; Diniz, Renata; Acta Crystallographica Section E 67 (2011) o1967–o1968; doi:10.1107/S1600536811026237

data_2231269
_publ_section_title
;
 Ethyl 2-[(carbamothioylamino)imino]propanoate
;
_journal_coeditor_code           QK2014
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1967
_journal_page_last               o1968
_journal_paper_doi               10.1107/S1600536811026237
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C6 H11 N3 O2 S'
_chemical_formula_moiety         'C6 H11 N3 O2 S'
_chemical_formula_sum            'C6 H11 N3 O2 S'
_chemical_formula_weight         189.24
_chemical_melting_point          418
_chemical_name_systematic
;
Ethyl 2-[(carbamothioylamino)imino]propanoate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.682(3)
_cell_length_b                   7.2558(15)
_cell_length_c                   17.317(4)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      4.65
_cell_volume                     1873.7(8)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15270
_diffrn_reflns_reduction_process SHELXL
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0423P)^2^+1.1077P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                1785
_reflns_number_total             2133
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2014.cif
_cod_data_source_block           I
_cod_original_cell_volume        1873.8(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231269
_cod_database_fobs_code          2231269