Structural studies on C-amidated amino acids and peptides: structures of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln and Arg, and comparison with their C-unamidated counterparts
In, Yasuko; Fujii, Mayumi; Sasada, Yasuhiro; Ishida, Toshimasa; Acta Crystallographica Section B 57 (2001) 72–81; doi:10.1107/S0108768100013975

data_2103562
_publ_section_title
;
 Structural studies on C-amidated amino acids and peptides: structures
 of hydrochloride salts of C-amidated Ile, Val, Thr, Ser, Met, Trp, Gln
 and Arg, and comparison with their C-unamidated counterparts
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              72
_journal_page_last               81
_journal_paper_doi               10.1107/S0108768100013975
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H15 N2 O +,Cl -'
_chemical_formula_sum            'C6 H15 Cl N2 O'
_chemical_formula_weight         166.65
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.195(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5775(13)
_cell_length_b                   4.8971(13)
_cell_length_c                   12.5686(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.02
_cell_measurement_theta_min      .3
_cell_volume                     465.14(16)
_computing_cell_refinement       'MSC/AFC (Molecular Structure Corp. 1991)'
_computing_data_collection       'MSC/AFC (Molecular Structure Corp. 1991)'
_computing_data_reduction        'MSC/AFC (Molecular Structure Corp. 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  .0518
_diffrn_reflns_av_sigmaI/netI    .0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            963
_diffrn_reflns_theta_full        65.02
_diffrn_reflns_theta_max         65.02
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .629
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   'North, et al., 1990'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      1.221(5)
_exptl_crystal_density_method    measured
_exptl_crystal_description       plate
_exptl_crystal_F_000             180
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .05
_refine_diff_density_max         .699
_refine_diff_density_min         -.289
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.659
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.659
_refine_ls_R_factor_all          .0754
_refine_ls_R_factor_gt           .0688
_refine_ls_shift/su_max          .094
_refine_ls_shift/su_mean         .019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1872
_reflns_number_gt                817
_reflns_number_total             893
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            oa0030.cif
_cod_data_source_block           ileNH2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2103562
_cod_database_fobs_code          2103562