<small>L</small>-Alanyl-<small>L</small>-phenylalanine–2-propanol (1/2) (α-form), <small>L</small>-valyl-<small>L</small>-phenylalanine–2-propanol (1/1) and <small>L</small>-leucyl-<small>L</small>-phenylalanine–2-propanol (1/1) (β-form)
Görbitz, Carl Henrik; Acta Crystallographica Section C 55 (1999) 2171–2177; doi:10.1107/S0108270199011415

data_2009307
_publ_section_title
;
 <small>L</small>-Alanyl-<small>L</small>-phenylalanine--2-propanol
 (1/2) (\a-form),
 <small>L</small>-valyl-<small>L</small>-phenylalanine--2-propanol
 (1/1) and
 <small>L</small>-leucyl-<small>L</small>-phenylalanine--2-propanol
 (1/1) (\b-form)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2171
_journal_page_last               2177
_journal_paper_doi               10.1107/S0108270199011415
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C12 H16 N2 O3 , 2C3 H8 O'
_chemical_formula_sum            'C18 H32 N2 O5'
_chemical_formula_weight         356.46
_chemical_name_systematic
;
 L-alanyl-L-phenylalanine--2-propanol solvate (1/2)
;
_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'
_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                   5.4835(4)
_cell_length_b                   12.3418(8)
_cell_length_c                   29.4245(19)
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1991.3(2)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method
'Sets of exposures each taken over 0.2\% \w rotation'
_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  0.072
_diffrn_reflns_av_sigmaI/netI    0.085
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10243
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.113
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0959P)^2^+1.2701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.203
_reflns_number_gt                2524
_reflns_number_total             3490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1078.cif
_cod_data_source_block           AF2p
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               2009307