Crystal structure of <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide hemihydrate
Akkurt, Mehmet; Knight, Kyle S.; Mohamed, Shaaban K.; Hussein, Bahgat R. M.; Albayati, Mustafa R.; Acta Crystallographica Section E 71 (2015) o171–o172; doi:10.1107/S205698901500256X

data_2240728
_publ_section_title
;
 Crystal structure of
 <i>N</i>-[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide
 hemihydrate
;
_journal_coeditor_code           SU5077
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o171
_journal_page_last               o172
_journal_paper_doi               10.1107/S205698901500256X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C9 H10 N4 O1 S, 0.5H2 O'
_chemical_formula_moiety         'C9 H10 N4 O1 S, 0.5(H2 O)'
_chemical_formula_sum            'C9 H11 N4 O1.5 S'
_chemical_formula_weight         231.28
_chemical_name_systematic
;
<i>N</i>-[4-Amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]acetamide
hemihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                84.221(10)
_cell_angle_beta                 80.036(10)
_cell_angle_gamma                82.136(11)
_cell_formula_units_Z            4
_cell_length_a                   8.229(3)
_cell_length_b                   10.181(4)
_cell_length_c                   13.198(5)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.46
_cell_volume                     1075.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_source         'XOS X-beam microfocus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.212
_diffrn_reflns_theta_min         2.464
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0859P)^2^+0.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                2517
_reflns_number_total             3775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5077sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C9 H11 N4 O1.50 S'
_cod_database_code               2240728
_cod_database_fobs_code          2240728
_shelx_hkl_checksum              20421
_shelx_res_checksum              10320
_shelxl_version_number           2014/6