1-(1-Carboxymethyl-1,4-anhydro-2,3-<i>O</i>-isopropylidene-α-<small>D</small>-erythrofuranosyl)thymine
Lenagh-Snow, G. M. J.; Jenkinson, S. F.; Stewart, A. J.; Fleet, G. W. J.; Watkin, D. J.; Acta Crystallographica Section E 66 (2010) o404–; doi:10.1107/S1600536810001704

data_2225053
_publ_section_title
1-(1-Carboxymethyl-1,4-anhydro-2,3-<i>O</i>-isopropylidene-\a-<small>D</small>-erythrofuranosyl)thymine
_journal_coeditor_code           LH2979
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o404
_journal_paper_doi               10.1107/S1600536810001704
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H18 N2 O7'
_chemical_formula_moiety         'C14 H18 N2 O7'
_chemical_formula_sum            'C14 H18 N2 O7'
_chemical_formula_weight         326.31
_chemical_name_systematic
;
1-(1-Carboxymethyl-1,4-anhydro-2,3-<i>O</i>-isopropylidene-\a-D-
erythrofuranosyl)thymine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 103.565(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8937(5)
_cell_length_b                   13.3471(10)
_cell_length_c                   14.9208(10)
_cell_measurement_reflns_used    2763
_cell_measurement_temperature    150
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     1528.17(18)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Nonius KappaCCD Area'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9120
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         26.062
_diffrn_reflns_theta_min         5.168
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.31
_refine_ls_extinction_coef       59E1(7)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9449
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.000161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.04P)^2^ + 0.50P], where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1136
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2453
_reflns_number_total             3090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2979.cif
_cod_data_source_block           I
_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:

'_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2225053
_cod_database_fobs_code          2225053