2-(6-Amino-7<i>H</i>-purin-7-yl)-1-phenylethanone
Buehler, Stefanie; Schollmeyer, Dieter; Hauser, Dominik; Laufer, Stefan; Peifer, Christian; Acta Crystallographica Section E 63 (2007) o4646–o4647; doi:10.1107/S1600536807056450

data_2216299
_publ_section_title
;
 2-(6-Amino-7<i>H</i>-purin-7-yl)-1-phenylethanone
;
_journal_coeditor_code           BT2589
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4646
_journal_page_last               o4647
_journal_paper_doi               10.1107/S1600536807056450
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H11 N5 O'
_chemical_formula_moiety         'C13 H11 N5 O'
_chemical_formula_sum            'C13 H11 N5 O'
_chemical_formula_weight         253.27
_chemical_name_systematic
;
2-(6-Amino-7<i>H</i>-purin-7-yl)-1-phenylethanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.998(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2098(9)
_cell_length_b                   17.738(3)
_cell_length_c                   13.046(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      39
_cell_measurement_theta_min      25
_cell_volume                     1193.9(4)
_computing_cell_refinement       'CAD-4 Software(Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software(Enraf--Nonius, 1989)'
_computing_data_reduction        'CORINC (Dr\"ager & Gattow, 1971)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2521
_diffrn_reflns_theta_full        70.06
_diffrn_reflns_theta_max         70.06
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0801P)^2^+0.0800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1210
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                1715
_reflns_number_total             2266
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bt2589.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216299
_cod_database_fobs_code          2216299