5-Amino-5-deoxy-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-talono-1,5-lactam
Ameijde, Jeroen van; Cowley, Andrew R.; Fleet, George W. J.; Nash, Robert J.; Iezzi Simone, Michela; Soengas, Raquel; Acta Crystallographica Section E 60 (2004) o2140–o2141; doi:10.1107/S1600536804025292

data_2204560
_publ_section_title
5-Amino-5-deoxy-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-talono-1,5-lactam
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2140
_journal_page_last               o2141
_journal_paper_doi               10.1107/S1600536804025292
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C10 H17 N1 O6'
_chemical_formula_moiety         'C10 H17 N1 O6'
_chemical_formula_sum            'C10 H17 N O6'
_chemical_formula_weight         247.25
_chemical_name_systematic
;
5-Amino-5-deoxy-2-C-hydroxymethyl-2,3-O-isopropylidene-D-talono-1,5-lactam
;
_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                 99.6456(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.1266(2)
_cell_length_b                   6.7254(2)
_cell_length_c                   13.8419(5)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     562.28(3)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection       'COLLECT  (Nonius, 2000)'
_computing_data_reduction        'COLLECT and DENZO (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ATOMS (Shape Software, 2002)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5291
_diffrn_reflns_theta_full        27.425
_diffrn_reflns_theta_max         27.425
_diffrn_reflns_theta_min         5.112
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1211
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.003461
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 1.14 0.561 0.916
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0352
_refine_ls_wR_factor_gt          0.0343
_refine_ls_wR_factor_ref         0.0343
_reflns_number_gt                1211
_reflns_number_total             1372
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            rz6003.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C10 H17 N1 O6'
_cod_database_code               2204560