<i>N</i>-(2-Furylcarbonyl)piperidine-1-carbothioamide
Duque, J.; Estévez-Hernández, O.; Mascarenhas, Yvonne; Ellena, J.; Corrêa, Rodrigo S.; Acta Crystallographica Section E 64 (2008) o1457–; doi:10.1107/S1600536808020977

data_2219192
_publ_section_title
;
 <i>N</i>-(2-Furylcarbonyl)piperidine-1-carbothioamide
;
_journal_coeditor_code           WW2121
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1457
_journal_paper_doi               10.1107/S1600536808020977
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C11 H14 N2 O2 S1'
_chemical_formula_moiety         'C11 H14 N2 O2 S1'
_chemical_formula_sum            'C11 H14 N2 O2 S'
_chemical_formula_weight         238.3
_chemical_name_systematic
;
N-(2-Furylcarbonyl)piperidine-1-carbothioamide
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.6377(15)
_cell_length_b                   8.6787(4)
_cell_length_c                   8.5308(3)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      2.91
_cell_volume                     2342.34(18)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Enraf--Nonius, 2000)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4308
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+1.0533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                1550
_reflns_number_total             2387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2121.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C11 H14 N2 O2 S1'
_cod_database_code               2219192
_cod_database_fobs_code          2219192