<i>tert</i>-Butyl 2-(3-acetylamino-2-oxo-1,2-dihydro-1-pyridyl)acetate
Karis, N. David; Loughlin, Wendy A.; Jenkins, Ian D.; Healy, Peter C.; Acta Crystallographica Section E 64 (2008) o2492–o2493; doi:10.1107/S1600536808039810

data_2220101
_publ_section_title
;
 <i>tert</i>-Butyl 2-(3-acetylamino-2-oxo-1,2-dihydro-1-pyridyl)acetate
;
_journal_coeditor_code           BT2816
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2492
_journal_page_last               o2493
_journal_paper_doi               10.1107/S1600536808039810
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H18 N2 O4'
_chemical_formula_moiety         'C13 H18 N2 O4'
_chemical_formula_sum            'C13 H18 N2 O4'
_chemical_formula_weight         266.29
_chemical_name_systematic
;
<i>tert</i>-Butyl 2-(3-acetylamino-2-oxo-1,2-dihydro-1-pyridyl)acetate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 97.039(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9417(15)
_cell_length_b                   5.5850(10)
_cell_length_c                   17.861(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.6
_cell_volume                     1380.3(3)
_computing_cell_refinement
;
MSC/AFC7 Diffractometer Control Software (Molecular Structure
Corporation, 1999)
;
_computing_data_collection
;
MSC/AFC7 Diffractometer Control Software (Molecular Structure
Corporation, 1999)
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
TEXSAN for Windows (Molecular Structure Corporation, 2001) and
PLATON (Spek, 2003)
;
_computing_structure_refinement
;
TEXSAN for Windows (Molecular Structure Corporation, 2001) and
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
'TEXSAN for Windows (Molecular Structure Corporation, 2001)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2731
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0906P)^2^+0.0473P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                1482
_reflns_number_total             2428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2816.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220101
_cod_database_fobs_code          2220101