The crystal structure of ethyl-1-(N-(adamantan-1-yl)-carbamothioyl)piperidine-4-carboxylate, C19H30N2O2S
Bari, Ahmed; Ali, Syed Saeed; Alghadeer, Abdulrahman M.; Alturki, Turki; Hosten, Eric C.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 991–992; doi:10.1515/ncrs-2020-0145

data_8105354
_publ_section_title
;
 The crystal structure of
 ethyl-1-(N-(adamantan-1-yl)-carbamothioyl)piperidine-4-carboxylate,
 C19H30N2O2S
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              991
_journal_page_last               992
_journal_paper_doi               10.1515/ncrs-2020-0145
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C19 H30 N2 O2 S'
_chemical_formula_sum            'C19 H30 N2 O2 S'
_chemical_formula_weight         350.51
_chemical_melting_point          653.15
_chemical_name_common
ethyl-1-(N-(adamantan-1-yl)-carbamothioyl)piperidine-4-carboxylate
_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                 101.549(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.4977(5)
_cell_length_b                   28.728(2)
_cell_length_c                   10.1806(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.16
_cell_volume                     1861.9(2)
_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      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0296
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            38096
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.161
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9388
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.377
_exptl_crystal_size_min          0.330
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.6914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3915
_reflns_number_total             4627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0145_suppl.cif
_cod_data_source_block           ja251
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8105354
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.941