<i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate
Ye, Ting-Hong; Huang, Ting-Ting; Shi, Yao-Jie; Xiong, Ying; Yu, Luo-Ting; Acta Crystallographica Section E 67 (2011) o1098–; doi:10.1107/S1600536811012268

data_2230204
_publ_section_title
;
 <i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate
;
_journal_coeditor_code           ZQ2092
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1098
_journal_paper_doi               10.1107/S1600536811012268
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H21 N3 O2 S, 0.5H2 O'
_chemical_formula_moiety         'C18 H21 N3 O2 S, 0.5(H2 O)'
_chemical_formula_sum            'C36 H44 N6 O5 S2'
_chemical_formula_weight         352.46
_chemical_name_common
;
<i>N</i>-Methyl-4-(4-pivalamidophenylsulfanyl)picolinamide hemihydrate
;
_chemical_name_systematic
;
4-{[4-(2,2-dimethylpropanamido)phenyl]sulfanyl}-<i>N</i>-methylpyridine-
2-carboxamide hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.632(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.7413(4)
_cell_length_b                   17.5056(8)
_cell_length_c                   17.1978(6)
_cell_measurement_reflns_used    4009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      3.20
_cell_volume                     3634.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3714
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0661P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2498
_reflns_number_total             3714
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2092.cif
_cod_data_source_block           I
_cod_original_cell_volume        3634.8(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230204
_cod_database_fobs_code          2230204