1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-β-<small>D</small>-allopyranosyloxy)benzylidene]thiosemicarbazide
Fu, Li; Yin, Xiu-juan; Zheng, Lei; Li, Ying; Yin, Shu-fan; Acta Crystallographica Section E 65 (2009) o679–; doi:10.1107/S1600536809007260

data_2221479
_publ_section_title
1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-\b-<small>D</small>-allopyranosyloxy)benzylidene]thiosemicarbazide
_journal_coeditor_code           RZ2297
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o679
_journal_paper_doi               10.1107/S1600536809007260
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C22 H27 N3 O10 S'
_chemical_formula_sum            'C22 H27 N3 O10 S'
_chemical_formula_weight         525.53
_chemical_name_systematic
;
1-[4-(2,3,4,6-Tetra-<i>O</i>-acetyl-\b-D-
allopyranosyloxy)benzylidene]thiosemicarbazide
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.848(3)
_cell_length_b                   11.515(3)
_cell_length_c                   23.250(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.45
_cell_measurement_theta_min      4.45
_cell_volume                     2636.5(12)
_computing_cell_refinement       'DIFRAC (Gabe et al., 1993)'
_computing_data_collection       'DIFRAC (Gabe et al., 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.299
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       Omega/2-Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            5423
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.020
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack, (1983), 2108 Friedel pairs'
_refine_ls_abs_structure_Flack   0.35(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1108P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                2851
_reflns_number_total             4940
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2297.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_database_code               2221479
_cod_database_fobs_code          2221479