2-<i>C</i>-Hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-mannono-1,5-lactam
Bream, Richard; Hunter, Stuart J.; Fleet, George W.J.; Watkin, David J.; Acta Crystallographica Section E 63 (2007) o621–o623; doi:10.1107/S160053680700027X

data_2212152
_publ_section_title
2-<i>C</i>-Hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-mannono-1,5-lactam
_journal_coeditor_code           FL2067
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o621
_journal_page_last               o623
_journal_paper_doi               10.1107/S160053680700027X
_journal_volume                  63
_journal_year                    2007
_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
;
2-C-Hydroxmethyl-2,3-O-isopropylidene-D-mannono-1,5-lactam
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3477(2)
_cell_length_b                   12.4398(3)
_cell_length_c                   14.1469(5)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     1117.10(6)
_computing_cell_refinement       DENZO/SCALEPACK
_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
_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 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6703
_diffrn_reflns_theta_full        29.431
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         2.180
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1858
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000183
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.04P)^2^ + 0.2P] where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0746
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                1705
_reflns_number_total             1866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2067.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_formula_sum        'C10 H17 N1 O6'
_cod_database_code               2212152
_cod_database_fobs_code          2212152