7-Iodo-5-aza-7-deazaguanine ribonucleoside: crystal structure, physical properties, base-pair stability and functionalization
Kondhare, Dasharath; Budow-Busse, Simone; Daniliuc, Constantin; Seela, Frank; Acta Crystallographica Section C 76 (2020) 513–523; doi:10.1107/S2053229620004684

data_2022103
_publ_section_title
;
 7-Iodo-5-aza-7-deazaguanine ribonucleoside: crystal structure, physical
 properties, base-pair stability and functionalization
;
_journal_coeditor_code           YF3200
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               523
_journal_paper_doi               10.1107/S2053229620004684
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C10 H12 I N5 O5'
_chemical_formula_moiety         'C10 H12 I N5 O5'
_chemical_formula_sum            'C10 H12 I N5 O5'
_chemical_formula_weight         409.15
_chemical_name_systematic
;
7-Iodo-5-aza-7-deazaguanosine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           'APEX3 v2016.1-0'
_cell_angle_alpha                90
_cell_angle_beta                 95.5850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1086(2)
_cell_length_b                   6.3149(2)
_cell_length_c                   11.0428(3)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      66.8186
_cell_measurement_theta_min      4.0223
_cell_volume                     632.17(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
APEX3 (Bruker, 2016) and XP (Bruker, 1998)
;
_computing_publication_material
;
APEX3 (Bruker, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kappa CCD APEXII'
_diffrn_measurement_method       'phi/omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15087
_diffrn_reflns_theta_full        66.91
_diffrn_reflns_theta_max         66.91
_diffrn_reflns_theta_min         4.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    20.245
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.792
_refine_diff_density_min         -1.186
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 919 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.040(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2216
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2144
_reflns_number_total             2216
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yf3200sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2022103
_cod_database_fobs_code          2022103
_shelx_hkl_checksum              43835
_shelx_res_checksum              64637