Complex tetrahydrofurans from carbohydrate lactones: THF amino acids as building blocks for unnatural biopolymers
Daniel D. Long; Martin D. Smith; Angeles Martín; Joseph R. Wheatley; David G. Watkin; Mattaius Müller; George W. J. Fleet; J. Chem. Soc., Perkin Trans. 1  (2002) 1982–1998; doi:10.1039/b111258a

data_7204334
_publ_section_title
;
 Complex tetrahydrofurans from carbohydrate lactones: THF amino acids
 as building blocks for unnatural biopolymers
;
_journal_issue                   17
_journal_name_full               'J. Chem. Soc., Perkin Trans. 1'
_journal_page_first              1982
_journal_page_last               1998
_journal_paper_doi               10.1039/b111258a
_journal_year                    2002
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C7 H12 N4 O5 '
_chemical_formula_sum            'C7 H12 N4 O5'
_chemical_formula_weight         232.20
_chemical_melting_point          ?
_chemical_name_systematic
;                                                                               
?                                                                               
;
_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
_audit_creation_date             02-19-03
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 106.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.147(1)
_cell_length_b                   6.349(1)
_cell_length_c                   11.384(1)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      32
_cell_measurement_theta_min      30
_cell_volume                     496.48(12)
_computing_cell_refinement
; 
Cad4 Express, (Enraf-Nonius, 1989) 
;
_computing_data_collection
; 
Cad4 Express, (Enraf-Nonius, 1989) 
;
_computing_data_reduction
; 
RC93 (Watkin, Prout & Lilley, 1994) 
;
_computing_molecular_graphics
; 
CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_refinement
; 
CRYSTALS (Watkin et al 2001) 
;
_computing_structure_solution
; 
SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
; 
Enraf-Nonius Mach3 
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3127
_diffrn_reflns_theta_max         73.90
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        1.67
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             244.933
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.29
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.00(14)
_refine_ls_extinction_coef       12.7(8)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9856
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         1973
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.005875
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method= Tukey and Prince 
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2 

3.54 -0.501 0.941 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0230
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1973
_reflns_number_total             1978
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b111258a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        496.46(12)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        ' C7 H12 N4 O5 '
_cod_database_code               7204334