9-(1,3-Anhydro-β-<small>D</small>-psicofuranosyl)adenine
Roivainen, Jarkko; Reuter, Hans; Mikhailopulo, Igor A.; Eickmeier, Henning; Acta Crystallographica Section C 62 (2006) o659–o660; doi:10.1107/S0108270106037759

data_2015635
_publ_section_title
;
 9-(1,3-Anhydro-\b-<small>D</small>-psicofuranosyl)adenine
;
_journal_coeditor_code           FA3039
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o659
_journal_page_last               o660
_journal_paper_doi               10.1107/S0108270106037759
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C11 H13 N5 O4'
_chemical_formula_moiety         'C11 H13 N5 O4'
_chemical_formula_sum            'C11 H13 N5 O4'
_chemical_formula_weight         279.26
_chemical_name_systematic
;
9-(1,3-Anhydro-\b-D-psicofuranosyl)adenine
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.970(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4154(5)
_cell_length_b                   9.8941(8)
_cell_length_c                   11.4431(12)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.28
_cell_volume                     610.82(10)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2053
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        8
_diffrn_standards_interval_count 97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.225
_refine_ls_abs_structure_details
'based on known absolute configuration of the chemical entity'
_refine_ls_abs_structure_Flack   -0.7(13)
_refine_ls_extinction_coef       0.037(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1878
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0627P)^2^+0.0578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                1686
_reflns_number_total             1878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3039.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2015635
_cod_database_fobs_code          2015635