G^C Quartet - A DNA-Inspired Janus-GC Heterocycle: Synthesis, Structural Analysis, and Self-Organization
Ali Asadi; Brian O. Patrick; David M. Perrin; Journal of the American Chemical Society 130 (2008) 12860–12861; doi:10.1021/ja8047128

data_4108397
_publ_section_title
;
 G^C Quartet - A DNA-Inspired Janus-GC Heterocycle: Synthesis, Structural
 Analysis, and Self-Organization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12860
_journal_page_last               12861
_journal_paper_doi               10.1021/ja8047128
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C12 H14 N7 O2'
_chemical_formula_weight         288.30
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.396(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   28.263(5)
_cell_length_b                   8.5974(11)
_cell_length_c                   19.975(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4845.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28506
_diffrn_reflns_theta_full        25.79
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_F_000             1812
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+4.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                3340
_reflns_number_total             4478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8047128_si_003.cif
_cod_data_source_block           dp026
_cod_database_code               4108397