Cyclothreonine at 122K
Anthoni, Uffe; Fatum, Tine Muxoll; Flensburg, Claus; Acta Crystallographica Section C 54 (1998) 240–242; doi:10.1107/S0108270197013887

data_2006982
_publ_section_title
;
 Cyclothreonine at 122K
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              240
_journal_page_last               242
_journal_paper_doi               10.1107/S0108270197013887
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     'C38.90 H6.94 N22.67'
_chemical_formula_iupac          'C4 H8 N2 O2 , 0.5H2 O'
_chemical_formula_moiety         'C4 H8 N2 O2,0.5(H2 O)'
_chemical_formula_structural     'C4 H8 N2 O2 (H2 O)0.5'
_chemical_formula_sum            'C4 H9 N2 O2.5'
_chemical_formula_weight         125.13
_chemical_melting_point          220(6)
_chemical_name_common            Cyclothreonine
_chemical_name_systematic
;
(4S,5R)-4-Amino-5-methyl-3-isoxazolidinone
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.102(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.301(3)
_cell_length_b                   4.8869(12)
_cell_length_c                   11.510(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      42.02
_cell_measurement_theta_min      36.62
_cell_volume                     579.3(2)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device_type  'CAD-4 diffractometer'
_diffrn_measurement_method       'Profile data from \w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2533
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         3.84
_diffrn_standards_decay_%        5.6
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent_light_yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.27(4)
_refine_diff_density_min         -0.19(4)
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.05(19)
_refine_ls_extinction_coef       0.0094(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_obs          .0253
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.1577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0664
_refine_ls_wR_factor_obs         .0663
_reflns_number_observed          1184
_reflns_number_total             1190
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1493.cif
_cod_data_source_block           cyclothreonine
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '165 - 276' was changed to '220(6)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '165 - 276' was changed to '220(6)' -
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0452P)^2^+0.1577P] 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^)+(0.0452P)^2^+0.1577P] 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_H-M      'C 2'
_cod_database_code               2006982