(<i>S</i>)-2-Hydroxy-3-(1<i>H</i>-imidazol-5-yl)propanoic acid hydrate
Okabe, Nobuo; Adachi, Yukari; Acta Crystallographica Section C 55 (1999) 217–218; doi:10.1107/S0108270198012542

data_2008134
_publ_contact_author
; Nobuo Okabe
Faculty of Pharmaceutical Sciences
Kinki University
Kowakae 3-4-1
Higashiosaka
Osaka 577
Japan
;
_publ_section_title
;
 (<i>S</i>)-2-Hydroxy-3-(1<i>H</i>-imidazol-5-yl)propanoic acid hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              217
_journal_page_last               218
_journal_paper_doi               10.1107/S0108270198012542
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'C6 H8 N2 O3 , H2 O'
_chemical_formula_moiety         C6H10N2O4
_chemical_formula_sum            'C6 H10 N2 O4'
_chemical_formula_weight         174.156
_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_type_scat_source
'International Tables for X-ray Crystallography Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.756(6)
_cell_length_b                   17.107(2)
_cell_length_c                   6.090(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      18.25
_cell_volume                     808.0(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'MITHRIL (Gilmore, 1984) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1120
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1100
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.107
_reflns_number_observed          1100
_reflns_number_total             1120
_reflns_observed_criterion       I>0
_cod_data_source_file            cf1254.cif
_cod_data_source_block           CF1254
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        808.1(6)
_cod_database_code               2008134