Crystal structure of <i>O</i>-ethyl <i>N</i>-(ethoxycarbonyl)thiocarbamate
Henley, Matthew J.; Schrader, Alex M.; Young, Jr, Victor G.; Barany, George; Acta Crystallographica Section E 71 (2015) o782–o783; doi:10.1107/S2056989015016989

data_2241086
_publ_section_title
;
 Crystal structure of <i>O</i>-ethyl
 <i>N</i>-(ethoxycarbonyl)thiocarbamate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o782
_journal_page_last               o783
_journal_paper_doi               10.1107/S2056989015016989
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C6 H11 N O3 S'
_chemical_formula_sum            'C6 H11 N O3 S'
_chemical_formula_weight         177.22
_chemical_name_systematic
;
<i>O</i>-Ethyl <i>N</i>-(ethoxycarbonyl)thiocarbamate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                98.190(5)
_cell_angle_beta                 98.571(5)
_cell_angle_gamma                102.360(5)
_cell_formula_units_Z            2
_cell_length_a                   4.1782(17)
_cell_length_b                   9.236(4)
_cell_length_c                   11.820(5)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.30
_cell_volume                     433.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4216
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_min         1.771
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.8505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+0.1490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1194
_reflns_number_total             1518
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ld2135sup1.cif
_cod_data_source_block           I
_cod_database_code               2241086
_cod_database_fobs_code          2241086
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.983
_shelx_hkl_checksum              13545
_shelx_res_checksum              95057
_shelxl_version_number           2014/6