Crystal structure of 2,6-dimethyl-4-pyridone hemihydrate.
Nguyen, Dalena M.; Desikan, Vasumathi; Golen, James A.; Manke, David R.; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o533–; doi:10.1107/S2056989015012402

data_2311292
_publ_section_title
;
 Crystal structure of 2,6-dimethyl-4-pyridone hemihydrate.
;
_journal_coeditor_code           FF2139
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o533
_journal_paper_doi               10.1107/S2056989015012402
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C7 H9 N O, 0.5H2 O'
_chemical_formula_moiety         'C7 H9 N O, 0.5(H2 O)'
_chemical_formula_sum            'C7 H10 N O1.5'
_chemical_formula_weight         132.16
_chemical_name_common
;
2,6-Dimethyl-4-pyridone hemihydrate
;
_chemical_name_systematic
;
2,6-Dimethyl-1<i>H</i>-pyridin-4-one hemihydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_space_group_name_Hall  'A 2 -2ab'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4859(17)
_cell_length_b                   14.3697(19)
_cell_length_c                   7.7320(10)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      72.44
_cell_measurement_theta_min      7.09
_cell_volume                     1387.3(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Venture D8 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS MX'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11786
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.438
_diffrn_reflns_theta_min         7.093
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.185
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 611 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013.
;
_refine_ls_abs_structure_Flack   0.05(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1366
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0453P)^2^+0.3383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                1352
_reflns_number_total             1366
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff2139sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      'A b a 2'
_cod_original_formula_sum        'C7 H10 N1 O1.5'
_cod_database_code               2311292
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.931
_shelx_hkl_checksum              31904
_shelx_res_checksum              13718
_shelxl_version_number           2014/6