2,3,5-Tri-<i>O</i>-acetyl-1-(2-chloroethyl)-β-<small>D</small>-ribofuranose
Constable, Edwin C.; Housecroft, Catherine E.; Mahmood, Azad; Neuburger, Markus; Schaffner, Silvia; Acta Crystallographica Section E 62 (2006) o3151–o3153; doi:10.1107/S1600536806024706

data_2209999
_publ_section_title
;
 2,3,5-Tri-<i>O</i>-acetyl-1-(2-chloroethyl)-\b-<small>D</small>-ribofuranose
;
_journal_coeditor_code           SG2041
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3151
_journal_page_last               o3153
_journal_paper_doi               10.1107/S1600536806024706
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C13 H19 Cl1 O8'
_chemical_formula_moiety         'C13 H19 Cl1 O8'
_chemical_formula_sum            'C13 H19 Cl O8'
_chemical_formula_weight         338.74
_chemical_name_systematic
;
2,3,5,-Tri-<i>O</i>-acetyl-1-(2-chloroethyl)-\b-D-ribofuranose
;
_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_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3407(5)
_cell_length_b                   13.5532(14)
_cell_length_c                   15.4384(9)
_cell_measurement_reflns_used    2300
_cell_measurement_temperature    173
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     1536.0(2)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        DENZO/SCALEPACK
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_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      173
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.075
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46023
_diffrn_reflns_theta_full        28.503
_diffrn_reflns_theta_max         28.503
_diffrn_reflns_theta_min         3.006
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
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_refine_diff_density_min         -0.18
_refine_ls_abs_structure_details 'Flack (1983), with 1663 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.000484
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[2.46T~o~(x)-
0.945T~1~(x)+1.98T~2~(x)-0.132T~3~(x)+0.288T~4~(x)],
where T~i~ are the Chebychev polynomials and x = F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0340
_refine_ls_wR_factor_gt          0.0326
_refine_ls_wR_factor_ref         0.0326
_reflns_number_gt                2801
_reflns_number_total             3896
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            sg2041.cif
_cod_data_source_block           I
_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        'C13 H19 Cl1 O8'
_cod_database_code               2209999
_cod_database_fobs_code          2209999