(<i>S</i>)-Methyl 2-{(<i>S</i>)-2-[bis(4-methoxyphenyl)methylideneamino]-3-hydroxypropanamido}-3-methylbutanoate
Keyari, Charles M.; Polt, Robin; Nichol, Gary S.; Acta Crystallographica Section E 67 (2011) o13–o14; doi:10.1107/S1600536810049032

data_2228646
_publ_section_title
;
 (<i>S</i>)-Methyl
 2-{(<i>S</i>)-2-[bis(4-methoxyphenyl)methylideneamino]-3-hydroxypropanamido}-3-methylbutanoate
;
_journal_coeditor_code           BH2325
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o13
_journal_page_last               o14
_journal_paper_doi               10.1107/S1600536810049032
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H30 N2 O6'
_chemical_formula_moiety         'C24 H30 N2 O6'
_chemical_formula_sum            'C24 H30 N2 O6'
_chemical_formula_weight         442.50
_chemical_melting_point          393
_chemical_name_common
;
Methyl-N-bis(4-methoxyphenyl)methylene-L-seryl-L-valinate
;
_chemical_name_systematic
;
(<i>S</i>)-Methyl 2-{(<i>S</i>)-2-[bis(4-methoxyphenyl)methylideneamino]-
3-hydroxypropanamido}-3-methylbutanoate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.456(11)
_cell_angle_beta                 83.922(11)
_cell_angle_gamma                76.971(12)
_cell_formula_units_Z            1
_cell_length_a                   5.847(5)
_cell_length_b                   8.981(7)
_cell_length_c                   11.630(9)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.23
_cell_volume                     585.3(8)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et
al.</i>, 2008)
;
_computing_publication_material
'SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'Thin-slice \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3801
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.9478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.190
_refine_ls_extinction_coef       0.052(8)
_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   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     301
_refine_ls_number_reflns         1965
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0421P)^2^+0.1501P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                1484
_reflns_number_total             1965
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2325.cif
_cod_data_source_block           I
_cod_original_cell_volume        585.2(8)
_cod_database_code               2228646
_cod_database_fobs_code          2228646