2-Azido-2-deoxy-3,4-<i>O</i>-isopropylidene-2-<i>C</i>-methyl-<small>D</small>-ribono-1,5-lactone
Punzo, Francesco; Watkin, David J.; Jenkinson, Sarah F.; da Cruz, Filipa P.; Fleet, George W. J.; Acta Crystallographica Section E 61 (2005) o511–o512; doi:10.1107/S160053680500067X

data_2205020
_publ_section_title
2-Azido-2-deoxy-3,4-<i>O</i>-isopropylidene-2-<i>C</i>-methyl-<small>D</small>-ribono-1,5-lactone
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o511
_journal_page_last               o512
_journal_paper_doi               10.1107/S160053680500067X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C9 H13 N3 O4'
_chemical_formula_moiety         'C9 H13 N3 O4'
_chemical_formula_sum            'C9 H13 N3 O4'
_chemical_formula_weight         227.22
_chemical_name_systematic
;
2-Azido-2-deoxy-3,4-O-isopropylidene-2-C-methyl-D-ribono-1,5-lactone
;
_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                 109.8940(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.48620(10)
_cell_length_b                   27.9310(5)
_cell_length_c                   6.47870(10)
_cell_measurement_reflns_used    2156
_cell_measurement_temperature    120
_cell_measurement_theta_max      30
_cell_measurement_theta_min      5
_cell_volume                     1103.68(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO/SCALEPACK
_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      120
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.973
_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  0.016
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5531
_diffrn_reflns_theta_full        25.208
_diffrn_reflns_theta_max         30.010
_diffrn_reflns_theta_min         5.300
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       47E1(8)
_refine_ls_extinction_method     'Larson (1970), equation 22'
_refine_ls_goodness_of_fit_ref   0.9941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3200
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000450
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^) + 0.04 + 0.34P], where  P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1018
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2511
_reflns_number_total             3200
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6395.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2205020
_cod_database_fobs_code          2205020