The crystal structure of N-(adamantan-1-yl)-piperidine-1-carbothioamide, C16H26N2S
Bari, Ahmed; Hosten, Eric C.; Abdulrahman, AlObaid; Usman, Ghani; Zeitschrift für Kristallographie - New Crystal Structures 236 (2021) 429–430; doi:10.1515/ncrs-2020-0609

data_8104851
_publ_section_title
;
 The crystal structure of N-(adamantan-1-yl)-piperidine-1-carbothioamide,
 C16H26N2S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              429
_journal_page_last               430
_journal_paper_doi               10.1515/ncrs-2020-0609
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C16 H26 N2 S'
_chemical_formula_sum            'C16 H26 N2 S'
_chemical_formula_weight         278.45
_chemical_melting_point          458.15
_chemical_name_common
;
N-(Adamantan-1-yl)-piperidine-1-carbothioamide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.014(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4855(4)
_cell_length_b                   20.1110(12)
_cell_length_c                   11.2575(7)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.30
_cell_volume                     1467.41(16)
_computing_cell_refinement       'Bruker [1]'
_computing_data_collection       'Bruker [1]'
_computing_data_reduction        'Bruker [1]'
_computing_molecular_graphics    'Ortep [5]'
_computing_publication_material  'PLATON [6] and MERCURY [7]'
_computing_structure_refinement  'SHELXL [3] and ShelXle [4]'
_computing_structure_solution    'SHELXT [2]'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31238
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.375
_diffrn_reflns_theta_min         2.025
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9451
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.632
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.133
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+0.4616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0889
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3197
_reflns_number_total             3649
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2020-0609_suppl.cif
_cod_data_source_block           ka184
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8104851
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.973