#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2214388.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2214388 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Rui-Qing Yang' 'Yong-Rong Xie' _publ_section_title ; A monoclinic polymorph of hypoxanthine ; _journal_coeditor_code SG2177 _journal_issue 7 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o3309 _journal_page_last o3309 _journal_volume 63 _journal_year 2007 _chemical_formula_iupac 'C5 H4 N4 O' _chemical_formula_moiety 'C5 H4 N4 O' _chemical_formula_sum 'C5 H4 N4 O' _chemical_formula_weight 136.12 _chemical_name_common ; hypoxanthine ; _chemical_name_systematic ; 1,7-dihydro-6H-purin-6-one ; _symmetry_cell_setting monoclinic _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 107.469(19) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 3.6725(19) _cell_length_b 17.960(9) _cell_length_c 9.010(5) _cell_measurement_temperature 292(2) _cell_volume 566.9(5) _computing_cell_refinement 'SAINT (Bruker, 2004)' _computing_data_collection 'SMART (Bruker, 2004)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL (Bruker, 2004)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 292(2) _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'Bruker SMART 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 0.0156 _diffrn_reflns_av_sigmaI/netI 0.0187 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2981 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 25.99 _diffrn_reflns_theta_min 2.27 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.121 _exptl_absorpt_correction_T_max 0.988 _exptl_absorpt_correction_T_min 0.979 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.595 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.482 _exptl_crystal_size_mid 0.125 _exptl_crystal_size_min 0.106 _refine_diff_density_max 0.185 _refine_diff_density_min -0.189 _refine_ls_extinction_coef 0.067(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 92 _refine_ls_number_reflns 1113 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0406 _refine_ls_R_factor_gt 0.0356 _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^)+(0.0758P)^2^+0.069P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1049 _refine_ls_wR_factor_ref 0.1088 _reflns_number_gt 964 _reflns_number_total 1113 _reflns_threshold_expression I>2sigma(I) _[local]_cod_data_source_file sg2177.cif loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy O O1 0.5544(3) 0.40375(5) 0.51583(12) 0.0469(3) Uani d . 1 N N1 0.1515(3) 0.46886(6) 0.31417(13) 0.0374(3) Uani d . 1 H H1 0.2213 0.5107 0.3658 0.045 Uiso calc R 1 N N2 -0.2451(3) 0.41739(6) 0.08071(13) 0.0388(3) Uani d . 1 N N3 0.2692(3) 0.26683(6) 0.31153(13) 0.0367(3) Uani d . 1 N N4 -0.1664(3) 0.28307(6) 0.08049(13) 0.0377(3) Uani d . 1 H H4 -0.3275 0.2721 -0.0109 0.045 Uiso calc R 1 C C1 0.3174(4) 0.40330(7) 0.38534(16) 0.0339(3) Uani d . 1 C C2 -0.1094(4) 0.47339(8) 0.17154(16) 0.0395(4) Uani d . 1 H H2 -0.2006 0.5216 0.1350 0.047 Uiso calc R 1 C C3 -0.0906(4) 0.35170(7) 0.14506(15) 0.0329(3) Uani d . 1 C C4 0.1784(3) 0.34128(7) 0.28815(14) 0.0317(3) Uani d . 1 C C5 0.0550(4) 0.23473(8) 0.18446(16) 0.0394(4) Uani d . 1 H H5 0.0552 0.1826 0.1670 0.047 Uiso calc R 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0569(7) 0.0343(6) 0.0312(6) -0.0004(4) -0.0145(5) -0.0024(4) N1 0.0449(7) 0.0273(6) 0.0308(7) 0.0004(4) -0.0026(5) 0.0000(4) N2 0.0406(6) 0.0380(7) 0.0284(6) 0.0014(5) -0.0038(5) 0.0046(5) N3 0.0422(6) 0.0294(6) 0.0289(6) 0.0001(4) -0.0039(5) 0.0000(4) N4 0.0407(6) 0.0380(7) 0.0233(6) -0.0042(4) -0.0075(5) -0.0041(4) C1 0.0358(6) 0.0322(7) 0.0261(7) -0.0012(5) -0.0023(5) 0.0016(5) C2 0.0429(7) 0.0355(7) 0.0318(8) 0.0036(5) -0.0013(6) 0.0062(5) C3 0.0340(6) 0.0348(7) 0.0244(7) -0.0014(5) 0.0004(5) 0.0012(5) C4 0.0338(7) 0.0299(7) 0.0247(7) -0.0005(5) -0.0014(5) 0.0018(5) C5 0.0446(8) 0.0320(7) 0.0317(8) -0.0016(5) -0.0035(6) -0.0029(5) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.2352(17) N1 C2 1.3553(18) N1 C1 1.3908(17) N1 H1 0.8800 N2 C2 1.2980(18) N2 C3 1.3612(17) N3 C5 1.3118(17) N3 C4 1.3788(18) N4 C5 1.3546(17) N4 C3 1.3557(17) N4 H4 0.8800 C1 C4 1.4141(18) C2 H2 0.9500 C3 C4 1.3815(19) C5 H5 0.9500 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C2 N1 C1 125.10(11) C2 N1 H1 117.4 C1 N1 H1 117.4 C2 N2 C3 111.78(12) C5 N3 C4 103.81(11) C5 N4 C3 106.41(11) C5 N4 H4 126.8 C3 N4 H4 126.8 O1 C1 N1 121.29(11) O1 C1 C4 127.93(11) N1 C1 C4 110.78(12) N2 C2 N1 125.43(13) N2 C2 H2 117.3 N1 C2 H2 117.3 N4 C3 N2 126.84(12) N4 C3 C4 105.93(11) N2 C3 C4 127.22(12) N3 C4 C3 110.26(11) N3 C4 C1 130.06(12) C3 C4 C1 119.69(12) N3 C5 N4 113.58(13) N3 C5 H5 123.2 N4 C5 H5 123.2 loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA N1 H1 O1 3_666 0.88 1.91 2.7846(18) 171.8 N4 H4 N3 4_465 0.88 1.95 2.8208(19) 167.9 C2 H2 N2 3_465 0.95 2.60 3.376(2) 139.4 C5 H5 O1 4_465 0.95 2.48 3.1933(19) 132.1 _cod_database_code 2214388