2-<i>C</i>-Hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-ribono-1,5-lactam
Newton, Christopher R.; Iezzi, Simone Michela; Fleet, George W. J.; Blériot, Yves; Watkin, David J.; Acta Crystallographica Section E 60 (2004) o909–o910; doi:10.1107/S1600536804008141

data_2203635
_publ_section_title
2-<i>C</i>-Hydroxymethyl-2,3-<i>O</i>-isopropylidene-<small>D</small>-ribono-1,5-lactam
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o909
_journal_page_last               o910
_journal_paper_doi               10.1107/S1600536804008141
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C9 H14 N1 O5'
_chemical_formula_moiety         'C9 H14 N1 O5'
_chemical_formula_sum            'C9 H14 N O5'
_chemical_formula_weight         216.21
_chemical_name_systematic
;
2-C-Hydroxymethyl-2,3-O-isopropylidene-D-ribono-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
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.31370(10)
_cell_length_b                   10.6657(2)
_cell_length_c                   12.6476(3)
_cell_measurement_reflns_used    1329
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     986.59(3)
_computing_cell_refinement
;
DENZO/SCALEPACK
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al., 1996)
;
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2272
_diffrn_reflns_theta_full        27.467
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         5.200
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(DENZO/SCALEPACK; Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       plate
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9789
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000238
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w = 1/[\s^2^(F*)+(0.0403p)^2^+0.549p] where p = 0.333max(Fo^2^,0) +
 0.667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0871
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                1195
_reflns_number_total             1315
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6312.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C9 H14 N1 O5'
_cod_database_code               2203635
_cod_database_fobs_code          2203635