Neotame, an alkylated dipeptide and high intensity sweetener
Wink, Donald J.; Schroeder, Stephen A.; Prakash, Indra; Lam, Kin-Chung; Rheingold, A. L.; Acta Crystallographica Section C 55 (1999) 1365–1368; doi:10.1107/S0108270199005284

data_2008746
_publ_section_title
;
 Neotame, an alkylated dipeptide and high intensity sweetener
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1365
_journal_page_last               1368
_journal_paper_doi               10.1107/S0108270199005284
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C20 H30 N2 O5, H2 O'
_chemical_formula_moiety         'C20 H30 N2 O5, (O H2)'
_chemical_formula_sum            'C20 H32 N2 O6'
_chemical_formula_weight         396.48
_chemical_name_common            Neotame
_chemical_name_systematic
;
[N-[N-(3,3-dimethylbutyl)-L-a-aspartyl]-L-phenylalanine 1-methyl ester]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9351(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.7274(3)
_cell_length_b                   5.5573(2)
_cell_length_c                   15.1610(3)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1045.13(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    'Xtal3.4 (Hall et al., 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   'empirical \y scan'
_exptl_absorpt_process_details   '(Bruker, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.42
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -1.0(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.411
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.411
_refine_ls_R_factor_all          0.062
_refine_ls_R_factor_gt           0.058
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.12P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.182
_reflns_number_gt                2559
_reflns_number_total             2699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1453.cif
_cod_data_source_block           bk1453
_cod_original_cell_volume        1045.13(6)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2008746