(4<i>S</i>)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5-trimethoxybenzamido)butanoic acid
Li, Xun; Xu, Wen-Fang; Wu, Ji-Feng; Wang, Jun-Li; Yuan, Yu-Mei; Acta Crystallographica Section E 61 (2005) o349–o351; doi:10.1107/S1600536805001339

data_2205179
_publ_section_title
;(4<i>S</i>)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5-trimethoxybenzamido)butanoic
 acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o349
_journal_page_last               o351
_journal_paper_doi               10.1107/S1600536805001339
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C18 H24 N2 O9'
_chemical_formula_moiety         'C18 H24 N2 O9'
_chemical_formula_sum            'C18 H24 N2 O9'
_chemical_formula_weight         412.39
_chemical_melting_point          .442E-305
_chemical_name_systematic
;
(4S)-4-(Methoxycarbonylmethylaminocarbonyl)-4-(3,4,5-
trimethoxybenzamido)butanoic acid
;
_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                90.00
_cell_angle_beta                 98.401(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.665(9)
_cell_length_b                   5.1444(16)
_cell_length_c                   13.907(4)
_cell_measurement_reflns_used    1522
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.961
_cell_measurement_theta_min      2.232
_cell_volume                     1958.0(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9819
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.197
_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     267
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.7151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                2497
_reflns_number_total             3619
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6314.cif
_cod_data_source_block           I
_cod_original_cell_volume        1958.0(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2205179
_cod_database_fobs_code          2205179