Alaninyltryptophan hydrate, glycyltryptophan dihydrate and tryptophylglycine hydrate
Emge, T. J.; Agrawal, A.; Dalessio, J. P.; G. Dukovic; J. A. Inghrim; K. Janjua; M. Macaluso; L. L. Robertson; T. J. Stiglic; Y. Volovik; M. M. Georgiadis; Acta Crystallographica Section C 56 (2000) e469–e471; doi:10.1107/S0108270100011926

data_2011464
_publ_section_title
;
 Alaninyltryptophan hydrate, glycyltryptophan dihydrate and
 tryptophylglycine hydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e469
_journal_page_last               e471
_journal_paper_doi               10.1107/S0108270100011926
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C13 H15 N3 O3, H2 O1'
_chemical_formula_moiety         'C13 H15 N3 O3, H2 O1'
_chemical_formula_sum            'C13 H17 N3 O4'
_chemical_formula_weight         279.30
_chemical_name_common            'Tryptophan-glycine monohydrate'
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                   16.128(2)
_cell_length_b                   16.128(2)
_cell_length_c                   5.1950(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      24.3
_cell_volume                     1351.3(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w-\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  .107
_diffrn_reflns_av_sigmaI/netI    .100
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3174
_diffrn_reflns_theta_full        70.03
_diffrn_reflns_theta_max         70.03
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .863
_exptl_absorpt_correction_T_max  .996
_exptl_absorpt_correction_T_min  .719
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin elongated plates'
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .44
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .02
_refine_diff_density_max         .30
_refine_diff_density_min         -.23
_refine_ls_abs_structure_details 'Flack (1983), no Friedel pairs'
_refine_ls_abs_structure_Flack   .6(7)
_refine_ls_extinction_coef       .0101(13)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .061
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.04P)^2^+1.00P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .147
_reflns_number_gt                871
_reflns_number_total             1438
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0019.cif
_cod_data_source_block           III
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               2011464
_cod_database_fobs_code          2011464