#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007789.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_2007789 loop_ _publ_author_name 'Rodr\'iguez, J. D.' 'Hern\'andez, R. P.' 'Punte, G.' 'Hechevarr\'ia, G.' 'Navarro, M. S.' 'Reyes, Y. V.' 'Rodr\'iguez, E. O.' 'Mieres, B. P.' _publ_section_title ; 5-Oxo-4-phenyl-1,2,3,4,5,7-hexahydrofuro[3,4-b]-2(1H)-pyridone ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1642 _journal_page_last 1644 _journal_volume 54 _journal_year 1998 _chemical_formula_analytical ' C13 H11 N O3' _chemical_formula_sum 'C13 H11 N O3' _chemical_formula_weight 229.24 _chemical_name_systematic ; ..... ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 91.950(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.2970(10) _cell_length_b 6.9490(10) _cell_length_c 13.732(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 25 _cell_measurement_theta_min 2 _cell_volume 1077.4(2) _computing_cell_refinement 'CRYSDA (DIRDIF; Beurskens et al., 1992)' _computing_data_collection 'CAD-4 software (Enraf-Nonius, 19??)' _computing_data_reduction 'REFLEX (Local Program)' _computing_molecular_graphics 'SHELXTL-Plus (Sheldrick, 1991)' _computing_publication_material ; PARST (Nardelli, 1983b); PARSTCIF (Nardelli, 1992) ; _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990)' _diffrn_ambient_temperature 293 _diffrn_measurement_device 'Enraf-Nonius CAD-4 Diffractometer' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator Graphite _diffrn_radiation_source 'Fine-Focus Sealed Tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_av_sigmaI/netI 0.1632 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3367 _diffrn_reflns_reduction_process ; ...... ; _diffrn_reflns_theta_max 27.96 _diffrn_reflns_theta_min 1.80 _diffrn_standards_decay_% <3 _diffrn_standards_interval_time 100 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.1015 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.413 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 480.0 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.199 _refine_diff_density_min -0.269 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.065 _refine_ls_goodness_of_fit_obs 1.162 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 198 _refine_ls_number_reflns 2546 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.188 _refine_ls_restrained_S_obs 1.162 _refine_ls_R_factor_all 0.259 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0471P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_all 0.182 _refine_ls_wR_factor_obs 0.088 _reflns_number_observed 821 _reflns_number_total 2546 _reflns_observed_criterion >2sigma(I) _[local]_cod_data_source_file bs1036.cif _[local]_cod_data_source_block Y _[local]_cod_cif_authors_sg_H-M 'P 21/c' _[local]_cod_chemical_formula_sum_orig ' C13 H11 N O3' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_refine_ls_matrix_type' value 'Full' changed to 'full' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2007789 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_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 N1 0.053(3) 0.025(2) 0.034(2) 0.003(2) 0.002(2) 0.004(2) O6 0.056(2) 0.037(2) 0.0328(18) -0.0003(18) -0.0053(16) 0.0019(18) O2 0.070(2) 0.042(2) 0.044(2) -0.011(2) -0.0043(18) -0.0001(19) O5 0.066(2) 0.029(2) 0.050(2) -0.0042(19) -0.0037(18) -0.0012(18) C7 0.050(3) 0.036(3) 0.038(3) 0.001(3) -0.004(3) 0.004(3) C7a 0.035(3) 0.032(3) 0.030(3) 0.003(2) 0.003(2) 0.001(2) C4a 0.034(2) 0.030(3) 0.035(3) 0.000(3) 0.000(2) 0.000(2) C5 0.034(3) 0.036(3) 0.038(3) -0.001(3) 0.001(2) -0.001(2) C2 0.034(3) 0.041(3) 0.038(3) -0.004(3) 0.001(2) 0.005(3) C3 0.045(3) 0.040(3) 0.032(3) 0.004(3) 0.003(2) -0.000(3) C4 0.040(3) 0.034(3) 0.031(3) 0.011(3) -0.003(2) -0.001(2) C1' 0.039(3) 0.026(2) 0.041(3) 0.000(3) -0.005(2) 0.001(2) C2' 0.045(3) 0.051(4) 0.055(4) 0.015(3) 0.003(3) -0.001(3) C3' 0.050(4) 0.064(4) 0.079(5) 0.010(4) 0.008(4) -0.004(3) C4' 0.035(3) 0.057(4) 0.090(5) -0.014(4) -0.011(3) 0.001(3) C5' 0.059(4) 0.061(4) 0.071(5) -0.006(4) -0.026(4) 0.010(3) C6' 0.049(4) 0.062(4) 0.044(4) 0.011(3) -0.007(3) 0.001(3) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_attached_atom _atom_site_type_symbol N1 0.3488(4) -0.1986(6) 0.2268(3) 0.0373(15) aniso . N O6 0.4066(3) 0.1757(5) 0.4059(2) 0.0418(11) aniso . O O2 0.3006(3) -0.3322(5) 0.0820(2) 0.0518(12) aniso . O O5 0.3618(3) 0.4494(5) 0.3288(2) 0.0482(13) aniso . O C7 0.4086(5) -0.0267(8) 0.3837(4) 0.0416(19) aniso . C C7a 0.3636(4) -0.0347(7) 0.2810(3) 0.0320(15) aniso . C C4a 0.3383(4) 0.1417(6) 0.2478(3) 0.0326(15) aniso . C C5 0.3670(4) 0.2756(8) 0.3252(4) 0.0362(17) aniso . C C2 0.3233(4) -0.1871(7) 0.1279(3) 0.0376(18) aniso . C C3 0.3363(4) 0.0101(7) 0.0842(4) 0.0389(19) aniso . C C4 0.2883(4) 0.1751(7) 0.1467(3) 0.0353(15) aniso . C C1' 0.1532(4) 0.1799(6) 0.1402(3) 0.0354(16) aniso . C C2' 0.0835(4) 0.1018(8) 0.2100(4) 0.051(2) aniso . C C3' -0.0392(5) 0.1005(9) 0.1973(5) 0.064(2) aniso . C C4' -0.0910(5) 0.1754(9) 0.1151(5) 0.061(2) aniso . C C5' -0.0231(6) 0.2547(9) 0.0448(5) 0.064(2) aniso . C C6' 0.0990(5) 0.2566(8) 0.0574(4) 0.052(2) aniso . C H1 0.347(4) -0.313(7) 0.253(3) 0.040(15) iso N1 H H7A 0.487(4) -0.074(6) 0.389(3) 0.050(14) iso C7 H H7B 0.358(4) -0.095(7) 0.436(3) 0.059(15) iso C7 H H3A 0.293(3) 0.013(6) 0.023(3) 0.034(12) iso C3 H H3B 0.426(4) 0.023(6) 0.073(3) 0.044(12) iso C3 H H4A 0.318(3) 0.298(6) 0.116(3) 0.028(11) iso C4 H H2' 0.116(4) 0.047(8) 0.272(4) 0.070(17) iso C2' H H3' -0.084(5) 0.047(9) 0.248(4) 0.09(2) iso C3' H H4' -0.177(4) 0.170(7) 0.106(4) 0.067(16) iso C4' H H5' -0.056(5) 0.296(9) -0.012(4) 0.10(2) iso C5' H H6' 0.148(4) 0.300(7) 0.003(3) 0.050(15) iso C6' H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'N ' 'Nitrogen ' 0.0061 0.0033 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'O ' 'Oxygen ' 0.0106 0.0060 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'C ' 'Carbon ' 0.0033 0.0016 'Int. Tab. C, 4.2.6.8, 6.1.1.4' 'H ' 'Hydrogen ' 0.0000 0.0000 'Int. Tab. C, 4.2.6.8, 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C2 N1 H1 117(3) no C7a N1 H1 122(3) no C7a N1 C2 120.4(4) yes C7 O6 C5 109.3(4) yes O6 C7 H7B 107(3) no O6 C7 H7A 110(3) no O6 C7 C7a 103.3(4) yes H7A C7 H7B 109(4) no C7a C7 H7B 117(3) no C7a C7 H7A 110(3) no N1 C7a C7 125.5(4) yes C7 C7a C4a 110.7(4) yes N1 C7a C4a 123.8(4) yes C7a C4a C4 121.9(4) yes C7a C4a C5 107.5(4) yes C5 C4a C4 130.6(4) yes O5 C5 C4a 131.6(5) yes O6 C5 C4a 109.2(4) yes O6 C5 O5 119.2(4) yes N1 C2 O2 119.8(4) yes O2 C2 C3 124.9(4) yes N1 C2 C3 115.1(4) yes C2 C3 H3B 104(2) no C2 C3 H3A 109(2) no C2 C3 C4 114.5(4) yes H3A C3 H3B 110(3) no C4 C3 H3B 112(2) no C4 C3 H3A 107(2) no C4a C4 C3 105.8(4) yes C3 C4 H4A 106(2) no C3 C4 C1' 110.7(4) yes C4a C4 H4A 113(2) no C4a C4 C1' 113.7(4) yes C1' C4 H4A 108(2) no C4 C1' C6' 118.1(4) yes C4 C1' C2' 123.1(4) yes C2' C1' C6' 118.7(5) yes C1' C2' H2' 123(3) no C1' C2' C3' 120.5(5) yes C3' C2' H2' 116(3) no C2' C3' H3' 117(3) no C2' C3' C4' 120.1(6) yes C4' C3' H3' 123(3) no C3' C4' H4' 119(3) no C3' C4' C5' 120.3(6) yes C5' C4' H4' 121(3) no C4' C5' H5' 121(4) no C4' C5' C6' 119.8(6) yes C6' C5' H5' 119(4) no C1' C6' C5' 120.7(5) yes C5' C6' H6' 119(2) no C1' C6' H6' 120(3) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 C7a 1.368(6) yes N1 C2 1.380(6) yes N1 H1 0.87(4) no O6 C7 1.440(6) yes O6 C5 1.370(6) yes O2 C2 1.212(6) yes O5 C5 1.210(6) yes C7 C7a 1.483(7) yes C7 H7A 0.95(4) no C7 H7B 1.04(4) no C7a C4a 1.336(6) yes C4a C5 1.441(7) yes C4a C4 1.499(6) yes C2 C3 1.505(7) yes C3 C4 1.541(7) yes C3 H3A 0.97(3) no C3 H3B 1.03(4) no C4 C1' 1.527(6) yes C4 H4A 1.02(3) no C1' C2' 1.372(7) yes C1' C6' 1.380(7) yes C2' C3' 1.391(8) yes C2' H2' 0.99(5) no C3' C4' 1.360(10) yes C3' H3' 0.95(5) no C4' C5' 1.370(10) yes C4' H4' 0.98(4) no C5' C6' 1.384(9) yes C5' H5' 0.90(6) no C6' H6' 0.98(4) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance N1 C7 2.535(7) N1 C4 2.892(6) N1 H7A 2.81(4) N1 H7B 2.96(5) N1 H3B 2.78(4) O2 H3A 2.54(4) O2 H3B 2.85(4) C7 H1 2.75(5) C7a C3 2.728(7) C7a H3B 2.99(4) C7a H2' 2.86(5) C4a C2 2.818(7) C4a C1' 2.533(6) C4a C2' 2.920(7) C4a H7A 2.93(4) C4a H3B 2.75(4) C4a H2' 2.63(5) C5 C4 2.672(7) C5 H7A 2.90(4) C5 H7B 2.99(5) C5 H4A 2.91(4) C2 C4 2.562(7) C3 C1' 2.524(7) C4 C2' 2.551(7) C4 H2' 2.79(5) C4 H6' 2.63(4) C1' C4' 2.768(7) C1' H3A 2.57(4) C2' C5' 2.745(9) C3' C6' 2.740(9) C6' H3A 2.82(4) C6' H4A 2.60(4) H1 H7A 2.92(6) H1 H7B 2.93(7) H3A H6' 2.59(6)