7-(5-Methylsulfanyl-β-<small>D</small>-erythrofuranosyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine monohydrate (MT-tubercidin·H~2~O)
Gainsford, Graeme J.; Fröhlich, Richard F. G.; Evans, Gary B.; Acta Crystallographica Section E 66 (2010) o1688–o1689; doi:10.1107/S1600536810020179

data_2226566
_publ_section_title
;
 7-(5-Methylsulfanyl-\b-<small>D</small>-erythrofuranosyl)-7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine
 monohydrate (MT-tubercidin&#x00B7;H~2~O)
;
_journal_coeditor_code           KP2257
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1688
_journal_page_last               o1689
_journal_paper_doi               10.1107/S1600536810020179
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H16 N4 O3 S, H2 O'
_chemical_formula_moiety         'C12 H16 N4 O3 S, H2 O'
_chemical_formula_sum            'C12 H18 N4 O4 S'
_chemical_formula_weight         314.36
_chemical_name_common
;
MT-tubercidin.H~2~O
;
_chemical_name_systematic
;
7-(5-Methylsulfanyl-\b-D-erythrofuranosyl)-7<i>H</i>-\
pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine monohydrate
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7900(10)
_cell_length_b                   16.610(3)
_cell_length_c                   18.020(4)
_cell_measurement_reflns_used    1322
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.14
_cell_measurement_theta_min      10.7
_cell_volume                     1433.7(5)
_computing_cell_refinement
;
FSProcess in PROCESS-AUTO (Rigaku, 1998)
;
_computing_data_collection       'CrystalClear (Rigaku Americas, 2005)'
_computing_data_reduction
;
FSProcess in PROCESS-AUTO (Rigaku, 1998)
;
_computing_molecular_graphics
;
ORTEP in WinGX (Farrugia, 1999) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
;
Rigaku Spider
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator
;
Rigaku VariMax-HF Confocal Optical System
;
_diffrn_radiation_source
;
 Rigaku MM007 rotating anode
;
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8013
_diffrn_reflns_theta_full        71.92
_diffrn_reflns_theta_max         71.92
_diffrn_reflns_theta_min         7.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.223
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.328
_refine_ls_abs_structure_details 'Flack (1983), 986 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2582
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max_lt       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^)+(0.0310P)^2^+0.7234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                2422
_reflns_number_total             2582
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2257.cif
_cod_data_source_block           I
_cod_database_code               2226566
_cod_database_fobs_code          2226566