1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate
Seela, Frank; Ding, Ping; Leonard, Peter; Eickmeier, Henning; Reuter, Hans; Acta Crystallographica Section C 67 (2011) o111–o114; doi:10.1107/S0108270111005087

data_2018010
_publ_section_title
;
 1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate
;
_journal_coeditor_code           GD3377
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o111
_journal_page_last               o114
_journal_paper_doi               10.1107/S0108270111005087
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2C13 H14 N4 O3, H2 O'
_chemical_formula_moiety         '2(C13 H14 N4 O3), H2 O '
_chemical_formula_sum            'C26 H30 N8 O7'
_chemical_formula_weight         566.58
_chemical_name_common
;
1,<i>N</i>^6^-Etheno-2'-deoxytubercidin hemihydrate
;
_chemical_name_systematic
;
7-(2-deoxy-\b-D-<i>erythro</i>-pentofuranosyl)-7<i>H</i>-\
imidazo[1,2-<i>c</i>]pyrrolo[2,3-<i>d</i>]pyrimidine hemihydrate
(1,<i>N</i>^6^-etheno-2'-deoxytubercidin hemihydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 106.865(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6476(12)
_cell_length_b                   5.2979(3)
_cell_length_c                   26.3354(16)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      3.06
_cell_volume                     2623.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46138
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9894
_exptl_absorpt_correction_T_min  0.9686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.327
_refine_ls_abs_structure_details
'established by known chemical absolute configuration'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4214
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+2.1726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                3987
_reflns_number_total             4214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3377.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2018010
_cod_database_fobs_code          2018010