Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate
Madhan, Sundarasamy; NizamMohideen, Mohamed; Viswanathan, Vijayan; Karthik Ananth, Mani; Narasimhan, Srinivasan; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024003177

data_2023091
_publ_section_title
;
 Synthesis, crystal structure and Hirshfeld surface analysis of
 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate
;
_journal_coeditor_code           WM5713
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024003177
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C12 H15 N3 O2 S'
_chemical_formula_moiety         'C12 H15 N3 O2 S'
_chemical_formula_sum            'C12 H15 N3 O2 S'
_chemical_formula_weight         265.33
_chemical_name_systematic
;
4-[(1<i>E</i>)-1-[(Carbamothioylamino)imino]ethyl]phenyl propanoate
;
_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-2018/3
_cell_angle_alpha                82.891(2)
_cell_angle_beta                 87.004(4)
_cell_angle_gamma                74.172(2)
_cell_formula_units_Z            2
_cell_length_a                   5.77000(10)
_cell_length_b                   8.3069(2)
_cell_length_c                   14.6243(5)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.403
_cell_volume                     669.07(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2020)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), pubCIF (Westrip, 2010) and PLATON (Spek,
2020)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8530
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.403
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       Block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         8530
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^+0.1922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                6376
_reflns_number_total             8530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5713.cif
_cod_data_source_block           I
_cod_database_code               2023091
_shelx_estimated_absorpt_t_min   0.934
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              25291
_shelx_res_checksum              73787