α-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and a component of anomeric nucleic acids: crystal structure, packing and Hirshfeld surface analysis.
Leonard, Peter; Zhang, Aigui; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank; Acta crystallographica. Section C, Structural chemistry 80 (2024) 21–29; doi:10.1107/S2053229624000457

data_2312385
_publ_section_title
;
 &#x3b1;-D-2'-Deoxyadenosine, an irradiation product of canonical DNA and
 a component of anomeric nucleic acids: crystal structure, packing and
 Hirshfeld surface analysis.
;
_journal_coeditor_code           OV3171
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              21
_journal_page_last               29
_journal_paper_doi               10.1107/S2053229624000457
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C10 H13 N5 O3'
_chemical_formula_moiety         'C10 H13 N5 O3'
_chemical_formula_sum            'C10 H13 N5 O3'
_chemical_formula_weight         251.25
_chemical_name_systematic
;
\a-<i>D</i>-2'-Deoxyadenosine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           'APEX4 v2021.4-0'
_cell_angle_alpha                78.2490(10)
_cell_angle_beta                 83.1710(10)
_cell_angle_gamma                76.3380(10)
_cell_formula_units_Z            2
_cell_length_a                   5.2027(2)
_cell_length_b                   8.9738(3)
_cell_length_c                   12.3715(4)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      68.5172
_cell_measurement_theta_min      3.6594
_cell_volume                     547.97(3)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX4 (Bruker, 2021)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
DIAMOND (Putz & Brandenburg, 2022)'
;
_computing_publication_material
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT2018 (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  'MX mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17188
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         68.34
_diffrn_reflns_theta_min         3.66
_diffrn_source                   CuK\a
_diffrn_source_current           0.1
_diffrn_source_power             0.00
_diffrn_source_voltage           20
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.169
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1744 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.01(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+0.1416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3752
_reflns_number_total             3858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3171sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312385.cif.'
_cod_database_code               2312385
_cod_database_fobs_code          2312385
_shelx_hkl_checksum              59208
_shelx_res_checksum              91554