Pseudouridine
Hempel, Andrew; Lane, Byron G.; Camerman, Norman; Acta Crystallographica Section C 53 (1997) 1707–1709; doi:10.1107/S0108270197009323

data_2006667
_publ_section_title
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 Pseudouridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1707
_journal_page_last               1709
_journal_paper_doi               10.1107/S0108270197009323
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C9 H12 N2 O6'
_chemical_formula_sum            'C9 H12 N2 O6'
_chemical_formula_weight         244.21
_chemical_name_common            Pseudouridine
_chemical_name_systematic
;
 2,4(1H,3H)-Pyrimidinedione,5-\b-D-ribofuranosyl
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                83.3087(14)
_cell_angle_beta                 88.388(2)
_cell_angle_gamma                71.835(2)
_cell_formula_units_Z            2
_cell_length_a                   5.1318(2)
_cell_length_b                   6.9156(3)
_cell_length_c                   14.9166(6)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      22
_cell_volume                     499.55(4)
_computing_cell_refinement       'Siemens P4 software'
_computing_data_collection       'Siemens P4 software'
_computing_data_reduction        'Siemens P4 software'
_computing_molecular_graphics
'ZORTEP (Zsolnai, 1995) & ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 SMART CCD'
_diffrn_measurement_method       '\w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         rotating-anode
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71013
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.2215
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5997
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details '2948 Friedel pairs'
_refine_ls_abs_structure_Flack   '2(2) (Flack, 1983)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.927
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    'hydrogens riding on parent atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.950
_refine_ls_restrained_S_obs      1.043
_refine_ls_R_factor_all          0.2477
_refine_ls_R_factor_obs          .0918
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2851
_refine_ls_wR_factor_obs         .1898
_reflns_number_observed          2286
_reflns_number_total             5997
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1303.cif
_cod_data_source_block           Pseudo
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_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 'calc w =
1/[\s^2^(Fo^2^)+(0.1330P)^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^)+(0.1330P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2006667