9-(1,1-Dimethyl-3-oxobutyl)adenine
Kong, Dulin; Wu, Mingshu; Li, Huiyan; Ma, Jingya; Acta Crystallographica Section E 66 (2010) o2475–; doi:10.1107/S1600536810034628

data_2227157
_publ_section_title
;
 9-(1,1-Dimethyl-3-oxobutyl)adenine
;
_journal_coeditor_code           BG2361
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2475
_journal_paper_doi               10.1107/S1600536810034628
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C11 H15 N5 O'
_chemical_formula_moiety         'C11 H15 N5 O'
_chemical_formula_sum            'C11 H15 N5 O'
_chemical_formula_weight         233.28
_chemical_name_systematic
;
9-(1,1-Dimethyl-3-oxobutyl)adenine
;
_space_group_IT_number           2
_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                78.4210(10)
_cell_angle_beta                 89.551(2)
_cell_angle_gamma                88.4830(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2565(8)
_cell_length_b                   11.2229(11)
_cell_length_c                   13.4021(13)
_cell_measurement_reflns_used    1894
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.256
_cell_measurement_theta_min      2.645
_cell_volume                     1216.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6288
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0562
_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^)+(0.0626P)^2^+0.3212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                2538
_reflns_number_total             4208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2361.cif
_cod_data_source_block           I
_cod_database_code               2227157
_cod_database_fobs_code          2227157