<i>O</i>-Isopropyl <i>N</i>-(2-furoyl)thiocarbamate
Morales, Angel Dago; Novoa de Armas, Héctor; Blaton, Norbert M.; Peeters, Oswald M.; De Ranter, Camiel J.; Márquez, Heidy; Hernández, Ramón Pomés; Acta Crystallographica Section C 56 (2000) 1042–1043; doi:10.1107/S0108270100007514

data_2011236
_publ_section_title
;
 <i>O</i>-Isopropyl <i>N</i>-(2-furoyl)thiocarbamate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1042
_journal_page_last               1043
_journal_paper_doi               10.1107/S0108270100007514
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C9 H11 N O3 S'
_chemical_formula_sum            'C9 H11 N O3 S'
_chemical_formula_weight         213.25
_chemical_name_systematic
;
O-Isopropyl N-(2-furoyl)thiocarbamate
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.43(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.679(4)
_cell_length_b                   7.004(5)
_cell_length_c                   10.372(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     532.2(5)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992)'
_computing_data_reduction        'REDU-4 (Stoe & Cie, 1992)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'SHELXL97 (Sheldrick 1997) and PARST (Nardelli, 1983, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .1236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1980
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .1
_refine_diff_density_max         .19
_refine_diff_density_min         -.19
_refine_ls_extinction_coef       .038(7)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .979
_refine_ls_R_factor_all          .169
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^+0.0084P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .134
_reflns_number_gt                457
_reflns_number_total             1019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1477.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2011236
_cod_database_fobs_code          2011236