Methyl 3,6-anhydro-4-azido-5,7-<i>O</i>-(<i>S</i>)-benzylidene-2,4-dideoxy-<small>D</small>-<i>talo</i>-heptonate
Newton, Christoper R.; Horne, Graeme; Fleet, George W.J.; Nash, Robert J.; Cooper, Richard I.; Acta Crystallographica Section E 60 (2004) o839–o840; doi:10.1107/S1600536804008165

data_2203634
_publ_section_title
;Methyl
 3,6-anhydro-4-azido-5,7-<i>O</i>-(<i>S</i>)-benzylidene-2,4-dideoxy-<small>D</small>-<i>talo</i>-heptonate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o839
_journal_page_last               o840
_journal_paper_doi               10.1107/S1600536804008165
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C15 H17 N3 O5'
_chemical_formula_moiety         'C15 H17 N3 O5'
_chemical_formula_sum            'C15 H17 N3 O5'
_chemical_formula_weight         319.32
_chemical_name_systematic
;
Methyl
3,6-anhydro-4-azido-5,7-O-(S)-benzylidene-2,4-dideoxy-D-talo-heptonate
;
_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                 108.0414(15)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2135(3)
_cell_length_b                   9.2262(3)
_cell_length_c                   10.9944(3)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     792.19(4)
_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 (Betteridge et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge et al.,  2003)
;
_computing_structure_solution
;
SIR92 (Altomare et al., 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.991
_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       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3420
_diffrn_reflns_theta_full        26.914
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_min         5.133
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.99
_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    1.339
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       43E1(6)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.8876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002375
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;w = 1/[\s^2^(F*)+(0.0434p)^2^+0.113p] where p = 0.333max(Fo^2^,0) +
 0.667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0919
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                1464
_reflns_number_total             1906
_reflns_threshold_expression     I>2.00u(I)
_cod_data_source_file            na6311.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21'
_cod_database_code               2203634
_cod_database_fobs_code          2203634