5-Ethynyl-2'-deoxycytidine: a DNA building block with a `clickable' side chain
Seela, Frank; Mei, Hui; Xiong, Hai; Budow, Simone; Eickmeier, Henning; Reuter, Hans; Acta Crystallographica Section C 68 (2012) o395–o398; doi:10.1107/S0108270112038267

data_2018630
_publ_section_title
;
 5-Ethynyl-2'-deoxycytidine: a DNA building block with a `clickable' side
 chain
;
_journal_coeditor_code           FG3269
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o395
_journal_page_last               o398
_journal_paper_doi               10.1107/S0108270112038267
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H13 N3 O4'
_chemical_formula_moiety         'C11 H13 N3 O4'
_chemical_formula_sum            'C11 H13 N3 O4'
_chemical_formula_weight         251.24
_chemical_name_common
;
5-Ethynyl-2'-deoxycytidine
;
_chemical_name_systematic
;
4-Amino-1-(2-deoxy-\b-<i>D</i>-<i>erythro</i>-pentofuranosyl)-5-
ethynylpyrimidin-2(1<i>H</i>)-one
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.637(3)
_cell_angle_beta                 96.327(3)
_cell_angle_gamma                104.562(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8754(6)
_cell_length_b                   8.1504(6)
_cell_length_c                   10.0893(7)
_cell_measurement_reflns_used    9541
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.05
_cell_measurement_theta_min      2.84
_cell_volume                     580.98(8)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 1999) and PLATON (Spek, 2009)'
_computing_publication_material  'Please supply'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37435
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.292
_refine_ls_abs_structure_details
'established by known chemical absolute configuration'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0629P)^2^+0.0405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                3671
_reflns_number_total             3715
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3269.cif
_cod_data_source_block           I
_cod_original_cell_volume        580.98(7)
_cod_database_code               2018630
_cod_database_fobs_code          2018630