Crystal structure and Hirshfeld surface analysis of 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
Huseynov, Elnur Z.; Akkurt, Mehmet; Brito, Ivan; Bhattarai, Ajaya; Rzayev, Rovnag M.; Asadov, Khammed A.; Maharramov, Abel M.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023007181

data_2022853
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 1-(2-amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
;
_journal_coeditor_code           VM2288
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023007181
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C6 H8 N2 O S'
_chemical_formula_moiety         'C6 H8 N2 O S'
_chemical_formula_sum            'C6 H8 N2 O S'
_chemical_formula_weight         156.20
_chemical_name_systematic
;
1-(2-Amino-4-methyl-1,3-thiazol-5-yl)ethan-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.421(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7445(15)
_cell_length_b                   13.498(3)
_cell_length_c                   8.010(2)
_cell_measurement_reflns_used    2051
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.438
_cell_measurement_theta_min      2.964
_cell_volume                     727.0(3)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2016)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14701
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_min         2.964
_exptl_absorpt_coefficient_mu    0.373
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0616P)^2^+0.4474P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                940
_reflns_number_total             1492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm2288sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        727.1(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022853
_shelx_hkl_checksum              95380
_shelx_res_checksum              61994
_cod_database_fobs_code 2022853