An original linkage between arabinose and a pyranopyrimidine derivative <i>via</i> a sulfur atom
Tomas, A.; Dung, Nguyen-Huy; Viossat, B.; Esanu, A.; Rolland, A.; Acta Crystallographica Section C 49 (1993) 626–628; doi:10.1107/S0108270192010448

data_2001922
_publ_section_title
;
 An original linkage between arabinose and a pyranopyrimidine
 derivative <i>via</i> a sulfur atom
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              626
_journal_page_last               628
_journal_paper_doi               10.1107/S0108270192010448
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C19 H20 N2 O10 S'
_chemical_formula_weight         468.44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2020(10)
_cell_length_b                   10.716(2)
_cell_length_c                   22.111(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     2180.3(6)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2197
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.42
_exptl_crystal_density_meas      1.41
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   2.0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         991
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.89
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          991
_reflns_number_total             2197
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1010.cif
_cod_data_source_block           pa1010_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2180.3(8)
_cod_database_code               2001922