(<i>E</i>)-<i>O</i>-Isopropyl <i>N</i>-(4-nitrophenyl)thiocarbamate
Ellis, Carol A.; Tiekink, Edward R. T.; Zukerman-Schpector, Julio; Acta Crystallographica Section E 64 (2008) o345–o345; doi:10.1107/S1600536807067360

data_2217229
_publ_section_title
;
 (<i>E</i>)-<i>O</i>-Isopropyl <i>N</i>-(4-nitrophenyl)thiocarbamate
;
_journal_coeditor_code           NG2410
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o345
_journal_page_last               o345
_journal_paper_doi               10.1107/S1600536807067360
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H12 N2 O3 S'
_chemical_formula_moiety         'C10 H12 N2 O3 S'
_chemical_formula_sum            'C10 H12 N2 O3 S'
_chemical_formula_weight         240.28
_chemical_name_systematic
;
(<i>E</i>)-<i>O</i>-Isopropyl <i>N</i>-(4-nitrophenyl)thiocarbamate
;
_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                111.414(4)
_cell_angle_beta                 97.877(5)
_cell_angle_gamma                94.130(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4200(8)
_cell_length_b                   8.3206(9)
_cell_length_c                   10.0993(11)
_cell_measurement_reflns_used    4435
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.6
_cell_volume                     569.94(11)
_computing_cell_refinement       'TwinSolve (Rigaku and Prekat AB, 2006)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'TwinSolve (Rigaku and Prekat AB, 2006)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku AFC12\k/SATURN724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_av_sigmaI/netI    0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3875
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.33
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.066
_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^)+(0.0191P)^2^+0.7747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.117
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                2103
_reflns_number_total             2221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2410.cif
_cod_data_source_block           I
_cod_database_code               2217229
_cod_database_fobs_code          2217229