Methyl 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2-carboxamido}propanoate
Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Ghabbour, Hazem A.; Chia, Tze Shyang; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o1837–o1838; doi:10.1107/S1600536812022258

data_2235035
_publ_section_title
;
 Methyl
 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2-carboxamido}propanoate
;
_journal_coeditor_code           HB6780
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1837
_journal_page_last               o1838
_journal_paper_doi               10.1107/S1600536812022258
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C15 H19 N3 O6'
_chemical_formula_moiety         'C15 H19 N3 O6'
_chemical_formula_sum            'C15 H19 N3 O6'
_chemical_formula_weight         337.33
_chemical_name_common
;
2,6-Bis-(methyl-DL-alanylcarbonyl)pyridine carboxylate
;
_chemical_name_systematic
;
Methyl 2-{6-[(1-methoxy-1-oxopropan-2-yl)aminocarbonyl]pyridine-2-
carboxamido}propanoate
;
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.901(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9735(3)
_cell_length_b                   20.7073(8)
_cell_length_c                   10.4048(5)
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      70.42
_cell_measurement_theta_min      5.50
_cell_volume                     1623.29(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10358
_diffrn_reflns_theta_full        64.98
_diffrn_reflns_theta_max         64.98
_diffrn_reflns_theta_min         5.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.9473
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1344P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1922
_reflns_number_gt                2058
_reflns_number_total             2703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6780.cif
_cod_data_source_block           I
_cod_original_cell_volume        1623.29(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235035
_cod_database_fobs_code          2235035