A 2'-deoxycytidine long-linker click adduct forming two conformers in the asymmetric unit
Seela, Frank; Xiong, Hai; Budow, Simone; Eickmeier, Henning; Reuter, Hans; Acta Crystallographica Section C 68 (2012) o174–o178; doi:10.1107/S0108270112010682

data_2018463
_publ_section_title
;
 A 2'-deoxycytidine long-linker click adduct forming two conformers in the
 asymmetric unit
;
_journal_coeditor_code           SF3166
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o174
_journal_page_last               o178
_journal_paper_doi               10.1107/S0108270112010682
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C24 H28 N6 O4'
_chemical_formula_moiety         'C24 H28 N6 O4'
_chemical_formula_sum            'C24 H28 N6 O4'
_chemical_formula_weight         464.52
_chemical_name_systematic
;
4-amino-1-(2-deoxy-\b-D-<i>erythro</i>-
pentofuranosyl)-5-[6-(1-benzyl-1<i>H</i>-1,2,3-triazol-4-yl)hex-1-
ynyl]pyrimidin-2(1<i>H</i>)-one
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.241(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.525(6)
_cell_length_b                   15.051(7)
_cell_length_c                   12.719(6)
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      3.02
_cell_volume                     2302.0(19)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and DIAMOND (Brandenburg, 2004)
;
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            131640
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.211
_refine_ls_abs_structure_details
'established by known chemical absolute configuration'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0433
_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
'calc w = 1/[\s^2^(Fo^2^)+(0.0552P)^2^+0.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                10254
_reflns_number_total             11402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3166.cif
_cod_data_source_block           I
_cod_original_cell_volume        2302(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2018463
_cod_database_fobs_code          2018463