H–<small>D</small>-Phe–<small>D</small>-Pro–Gly methyl ester hydrochloride monohydrate
Doi, Mitsunobu; Ichimiya, Yuko; Asano, Akiko; Acta Crystallographica Section E 64 (2008) o704–; doi:10.1107/S160053680800528X

data_2217988
_publ_section_title
;
 H--<small>D</small>-Phe--<small>D</small>-Pro--Gly methyl ester
 hydrochloride monohydrate
;
_journal_coeditor_code           PV2069
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o704
_journal_paper_doi               10.1107/S160053680800528X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C17 H24 N3 O4 +, Cl -, H2 O'
_chemical_formula_moiety         'C17 H24 N3 O4 +, Cl -, H2 O'
_chemical_formula_sum            'C17 H26 Cl N3 O5'
_chemical_formula_weight         387.86
_chemical_name_systematic
;
1-[2-(methoxycarbonylmethylaminocarbonyl)pyrrolidin-1-ylcarbonyl]-2-
phenylethanaminium chloride monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   7.3707(5)
_cell_length_b                   9.6667(7)
_cell_length_c                   27.099(2)
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.25
_cell_volume                     1930.8(2)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'MacScience, M18XCE rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23047
_diffrn_reflns_theta_full        27.86
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 23047
_diffrn_standards_interval_time  360
_diffrn_standards_number         392
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details 'Flack (1983), 1920 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0703P)^2^+0.8632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                4540
_reflns_number_total             4553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2069.cif
_cod_data_source_block           I
_cod_database_code               2217988
_cod_database_fobs_code          2217988