1-(β-<small>D</small>-Erythrofuranosyl)adenosine
Kline, Paul C.; Zhao, Hongqiu; Noll, Bruce C.; Oliver, Allen G.; Serianni, Anthony S.; Acta Crystallographica Section C 66 (2010) o215–o218; doi:10.1107/S0108270110008024

data_2017612
_publ_section_title
;
 1-(\b-<small>D</small>-Erythrofuranosyl)adenosine
;
_journal_coeditor_code           GT3016
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o215
_journal_page_last               o218
_journal_paper_doi               10.1107/S0108270110008024
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C9 H11 N5 O3'
_chemical_formula_moiety         'C9 H11 N5 O3'
_chemical_formula_sum            'C9 H11 N5 O3'
_chemical_formula_weight         237.23
_chemical_name_systematic
;
1-(\b-D-Erythrofuranosyl)adenosine
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   4.793(3)
_cell_length_b                   11.365(7)
_cell_length_c                   36.79(2)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.41
_cell_volume                     2004(2)
_computing_cell_refinement       'SAINT (Bruker, 2007'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and POV-Ray (Cason, 2003)
;
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23772
_diffrn_reflns_theta_full        31.12
_diffrn_reflns_theta_max         31.12
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '[SADABS (Version 2007/4; Sheldrick, 2008)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.307
_refine_ls_abs_structure_details '(Flack, 1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   1.2(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         2910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0556P)^2^+0.3370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                2556
_reflns_number_total             2910
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gt3016.cif
_cod_data_source_block           I
_cod_database_code               2017612
_cod_database_fobs_code          2017612