#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010199.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_2010199 loop_ _publ_author_name 'Vr\'abel, V.' 'Lokaj, J.' 'Siv\'y, J.' 'Ilavsk\'y, D' 'Bartovic, A.' _publ_section_title ; 3-[5-(2-Nitrophenyl)furfurylidene]-2,4-pentanedione ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1777 _journal_page_last 1779 _journal_paper_doi 10.1107/S0108270193013277 _journal_volume 50 _journal_year 1994 _chemical_formula_moiety 'C16 H13 N1 O5' _chemical_formula_sum 'C16 H13 N O5' _chemical_formula_weight 299.282 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_type_scat_source IntTabIV _cell_angle_alpha 67.91(7) _cell_angle_beta 81.73(9) _cell_angle_gamma 74.09(9) _cell_formula_units_Z 2 _cell_length_a 8.243(10) _cell_length_b 8.717(9) _cell_length_c 10.652(9) _cell_measurement_reflns_used 15 _cell_measurement_temperature 293 _cell_measurement_theta_max 17 _cell_measurement_theta_min 4 _cell_volume 681.3(13) _diffrn_measurement_device XP21 _diffrn_measurement_method \q/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.026 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 3285 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% 5 _diffrn_standards_interval_count 98 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.46 _exptl_crystal_density_meas 1.43(2) _exptl_crystal_density_method 'flotation in ZnSO~4~ solution' _exptl_crystal_description prism _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.23 _refine_diff_density_min -0.27 _refine_ls_goodness_of_fit_obs 0.84 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 199 _refine_ls_number_reflns 1641 _refine_ls_R_factor_obs 0.054 _refine_ls_shift/esd_max 0.1 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme unit _refine_ls_wR_factor_obs 0.051 _reflns_number_observed 1641 _reflns_number_total 3153 _reflns_observed_criterion I>1.96\s(I) _cod_data_source_file ka1054.cif _cod_data_source_block ka1054_structure_1_of_1 _cod_original_cell_volume 681.0(10) _cod_original_formula_sum 'C16 H13 N1 O5' _cod_database_code 2010199 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .6350(2) -.3605(2) .8980(2) O(2) .4832(2) .0647(2) .7128(2) O(3) .1272(2) .1550(2) .83650(10) O(4) .0337(2) .6269(2) .7431(2) O(5) -.1667(3) .8214(2) .6337(2) N(1) -.0891(2) .6736(2) .6770(2) C(1) .5480(2) -.2948(2) .9744(2) C(2) .5679(3) -.3749(3) 1.1233(2) C(3) .4229(3) -.0553(2) .7683(2) C(4) .3476(4) -.1297(3) .6925(2) C(5) .4205(2) -.1344(2) .9191(2) C(6) .3175(2) -.0639(2) 1.0004(2) C(7) .1810(2) .0842(2) .9662(2) C(8) .0908(3) .1765(3) 1.0404(2) C(9) -.0244(3) .3122(3) .9549(2) C(10) .0011(2) .2954(2) .8332(2) C(11) -.0902(2) .3763(3) .7085(2) C(12) -.1458(3) .5509(3) .6423(2) C(13) -.2463(3) .6169(3) .5327(2) C(14) -.2909(3) .5085(4) .4860(2) C(15) -.2373(3) .3361(4) .5476(2) C(16) -.1374(3) .2711(3) .6574(2) H(21) .5651 -.2991 1.1652 H(22) .6757 -.4472 1.1432 H(23) .4588 -.4069 1.1808 H(41) .3679 -.0635 .5912 H(42) .4034 -.2278 .7042 H(43) .2055 -.0881 .7072 H(61) .3460 -.1183 1.0902 H(81) .1044 .1481 1.1368 H(91) -.1131 .4059 .9764 H(131) -.2842 .7453 .4797 H(141) -.3709 .5635 .4031 H(151) -.2874 .2435 .5330 H(161) -.1003 .1534 .6977 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 C(7) O(3) C(10) 105.70(10) yes O(4) N(1) O(5) 122.6(2) yes O(5) N(1) C(12) 117.5(2) yes O(4) N(1) C(12) 119.8(2) yes O(1) C(1) C(2) 120.8(2) yes C(2) C(1) C(5) 119.7(2) yes O(2) C(3) C(5) 119.6(2) yes O(2) C(3) C(4) 122.4(2) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O(1) C(1) 1.209(3) yes O(2) C(3) 1.195(3) yes O(3) C(7) 1.369(2) yes O(3) C(10) 1.364(3) yes O(4) N(1) 1.204(3) yes O(5) N(1) 1.212(3) yes C(5) C(6) 1.323(3) no C(6) C(7) 1.426(3) no C(7) C(8) 1.344(3) no C(8) C(9) 1.398(6) no C(9) C(10) 1.340(7) no N(1) C(12) 1.456(3) yes C(1) C(2) 1.487(3) yes C(1) C(5) 1.469(3) yes C(3) C(4) 1.489(4) yes C(3) C(5) 1.490(3) yes C(10) C(11) 1.455(3) yes C(11) C(12) 1.388(3) no C(11) C(16) 1.386(3) no C(12) C(13) 1.374(3) no C(13) C(14) 1.369(4) no C(14) C(15) 1.364(4) no C(15) C(16) 1.375(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 833193