<i>tert</i>-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
Laus, Gerhard; Kahlenberg, Volker; Nerdinger, Sven; Richter, Frank; Schottenberger, Herwig; IUCrData 1 (2016) x152490–; doi:10.1107/S2414314615024906

data_1542479
_publ_section_title
;
 <i>tert</i>-Butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
;
_journal_coeditor_code           ZS2359
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152490
_journal_paper_doi               10.1107/S2414314615024906
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C17 H19 N O3'
_chemical_formula_moiety         'C17 H19 N O3'
_chemical_formula_sum            'C17 H19 N O3'
_chemical_formula_weight         285.33
_chemical_melting_point_gt       352
_chemical_melting_point_lt       354
_chemical_name_common
;
2-(3-(<i>tert</i>-butoxycarbonyl)phenyl)-
3-methylpyridine-1-oxide
;
_chemical_name_systematic
;
<i>tert</i>-Butyl  3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.365(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6690(7)
_cell_length_b                   10.8170(6)
_cell_length_c                   10.9271(7)
_cell_measurement_reflns_used    3088
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.979
_cell_measurement_theta_min      3.435
_cell_volume                     1524.25(16)
_computing_cell_refinement
;
CrysAlis PRO  (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO  (Agilent, 2014)
;
_computing_publication_material
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>, 2003)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.3575
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Oxford CCD-detector diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15403
_diffrn_reflns_theta_full        67.66
_diffrn_reflns_theta_max         67.66
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.88355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic fragment'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.2900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.137
_refine_ls_wR_factor_ref         0.1577
_reflns_number_gt                1984
_reflns_number_total             2730
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            zs2359sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542479.cif.'
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               1542479
_cod_database_fobs_code          1542479