Crystal structure of 3,5-dimethylpyridine <i>N</i>-oxide dihydrate
Merino García, Rosario; Ríos-Merino, Francisco Javier; Bernès, Sylvain; Reyes-Ortega, Yasmi; Acta Crystallographica Section E 72 (2016) 1687–1690; doi:10.1107/S205698901601687X

data_2241914
_publ_section_title
;
 Crystal structure of 3,5-dimethylpyridine <i>N</i>-oxide dihydrate
;
_journal_coeditor_code           HB7624
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1687
_journal_page_last               1690
_journal_paper_doi               10.1107/S205698901601687X
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C7 H9 N O, 2H2 O'
_chemical_formula_moiety         'C7 H9 N O, 2(H2 O)'
_chemical_formula_sum            'C7 H13 N O3'
_chemical_formula_weight         159.18
_chemical_melting_point          310
_chemical_name_common            '3,5-lutidine N-oxide dihydrate'
_chemical_name_systematic
;
3,5-Dimethylpyridine <i>N</i>-oxide dihydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90.966(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7709(12)
_cell_length_b                   6.9476(9)
_cell_length_c                   14.5290(17)
_cell_measurement_reflns_used    3054
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      3.96
_cell_volume                     885.2(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15448
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.826
_diffrn_reflns_theta_min         3.250
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.182
_refine_diff_density_max         0.105
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0592P)^2^+0.0860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                1348
_reflns_number_total             2396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7624sup1.cif
_cod_data_source_block           I
_cod_database_code               2241914
_shelx_hkl_checksum              94110
_shelx_res_checksum              36506
_cod_database_fobs_code 2241914