Crystal structure of N-(2-methylphenyl)ethoxycarbothioamide, C10H13NOS
Yeo, Chien Ing; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 299–301; doi:10.1515/ncrs-2017-0295

data_8106132
_publ_section_title
;
 Crystal structure of N-(2-methylphenyl)ethoxycarbothioamide, C10H13NOS
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_page_last               301
_journal_paper_doi               10.1515/ncrs-2017-0295
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C10 H13 N1 O1 S1'
_chemical_formula_sum            'C10 H13 N O S'
_chemical_formula_weight         195.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.560(5)
_cell_angle_beta                 81.827(5)
_cell_angle_gamma                73.887(6)
_cell_formula_units_Z            4
_cell_length_a                   7.2099(5)
_cell_length_b                   9.9751(6)
_cell_length_c                   15.0463(9)
_cell_measurement_reflns_used    4243
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.9578
_cell_measurement_theta_min      2.9904
_cell_volume                     1020.19(12)
_computing_cell_refinement       'CrysAlis PRO [7]'
_computing_data_collection       'CrysAlis PRO [7]'
_computing_data_reduction        'CrysAlis PRO [7]'
_computing_molecular_graphics    'ORTEP-3 for Windows [10]'
_computing_publication_material  'SHELXL-2014/7 [8]'
_computing_structure_refinement  'SHELXL-2014/7 [9]'
_computing_structure_solution    'SHELXS-97 [8]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7337
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.137
_diffrn_reflns_theta_min         2.993
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.7063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis PRO [7]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.597
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0547
_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^)+(0.1241P)^2^+0.6668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1857
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3773
_reflns_number_total             4131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0295_suppl.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C10 H13 N1 O1 S1'
_cod_database_code               8106132
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              59997
_shelx_hkl_checksum              5043