Design, synthesis and evaluation of a novel glutamine derivative (2S,4R)-2-amino-4-cyano-4-[18F]fluorobutanoic acid
Liu, Song; Wu, Renbo; Sun, Yuli; Ploessl, Karl; Zhang, Yan; Liu, Yajing; Wu, Zehui; Zhu, Lin; Kung, Hank F.; New Journal of Chemistry 44 (2020) 9109–9117; doi:10.1039/D0NJ00410C

data_7059642
_publ_section_title
;
 Design, synthesis and evaluation of a novel glutamine derivative
 (2S,4R)-2-amino-4-cyano-4-[18F]fluorobutanoic acid
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9109
_journal_page_last               9117
_journal_paper_doi               10.1039/D0NJ00410C
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_sum            'C21 H30 N2 O7 S'
_chemical_formula_weight         454.53
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-01-29 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9695(2)
_cell_length_b                   10.9627(3)
_cell_length_c                   36.0572(11)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      2.17
_cell_volume                     2359.65(12)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            33855
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0314P)^2^+1.2540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4016
_reflns_number_total             4341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj00410c2.cif
_cod_data_source_block           99240
_cod_depositor_comments
;Adding full bibliography for 7059641--7059642.cif.

 Adding full bibliography for 7059641--7059642.cif.
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7059642