5-Amino-5-deoxy-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>L</small>-lyxono-1,5-lactam
Simone, Michela; Fleet, George W. J.; Bream, Richard; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o1409–o1411; doi:10.1107/S1600536807007568

data_2212443
_publ_section_title
5-Amino-5-deoxy-2-<i>C</i>-hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>L</small>-lyxono-1,5-lactam
_journal_coeditor_code           AT2225
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1409
_journal_page_last               o1411
_journal_paper_doi               10.1107/S1600536807007568
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C9 H15 N1 O5'
_chemical_formula_moiety         'C9 H15 N1 O5'
_chemical_formula_sum            'C9 H15 N O5'
_chemical_formula_weight         217.22
_chemical_name_systematic
;
2-<i>C</i>-Hydroxymethyl-2,3-<i>O</i>-isopropylidene-L-lyxono-1,5-lactam
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2bc 2'
_symmetry_space_group_name_H-M   'P 2 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.2423(2)
_cell_length_b                   12.0919(4)
_cell_length_c                   14.1651(6)
_cell_measurement_reflns_used    1345
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1069.20(7)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  CRYSTALS
_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 0.983
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6832
_diffrn_reflns_theta_full        26.383
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         5.259
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     333
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000207
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + (0.04P)^2^ + 0.18P], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0754
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                1402
_reflns_number_total             1402
_reflns_threshold_expression     I>-3\s(I)
_cod_data_source_file            at2225.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C9 H15 N1 O5'
_cod_database_code               2212443
_cod_database_fobs_code          2212443