Methyl 2-({6-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyridin-2-yl}formamido)-2-methylpropanoate
Al-Omar, Mohamed A.; Amr, Abdel-Galil E.; Ghabbour, Hazem A.; Quah, Ching Kheng; Fun, Hoong-Kun; Acta Crystallographica Section E 68 (2012) o1377–o1378; doi:10.1107/S1600536812014651

data_2234692
_publ_section_title
;
 Methyl
 2-({6-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyridin-2-yl}formamido)-2-methylpropanoate
;
_journal_coeditor_code           IS5109
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1377
_journal_page_last               o1378
_journal_paper_doi               10.1107/S1600536812014651
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H23 N3 O6'
_chemical_formula_moiety         'C17 H23 N3 O6'
_chemical_formula_sum            'C17 H23 N3 O6'
_chemical_formula_weight         365.38
_chemical_name_systematic
;
Methyl 2-({6-[(1-methoxy-2-methyl-1-oxopropan-2-
yl)carbamoyl]pyridin-2-yl}formamido)-2-methylpropanoate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2307(10)
_cell_length_b                   9.3038(11)
_cell_length_c                   20.652(2)
_cell_measurement_reflns_used    874
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      49.53
_cell_measurement_theta_min      4.82
_cell_volume                     1965.7(4)
_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 0.982
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7477
_diffrn_reflns_theta_full        70.25
_diffrn_reflns_theta_max         70.25
_diffrn_reflns_theta_min         6.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9322
_exptl_absorpt_correction_T_min  0.5598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.516
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.170
_refine_ls_extinction_coef       0.0102(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1898
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1331
_reflns_number_gt                1249
_reflns_number_total             1898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5109.cif
_cod_data_source_block           I
_cod_original_cell_volume        1965.8(4)
_cod_database_code               2234692
_cod_database_fobs_code          2234692