#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006256.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_2006256 loop_ _publ_author_name 'Chen, Wei' 'Zhang, X.' 'Shan, B.' 'You, X.' _publ_section_title ; 3,4-Dimethoxybenzaldehyde Isonicotinoylhydrazone ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 775 _journal_page_last 777 _journal_paper_doi 10.1107/S0108270197000516 _journal_volume 53 _journal_year 1997 _chemical_formula_moiety 'C15 H15 N3 O3' _chemical_formula_sum 'C15 H15 N3 O3' _chemical_formula_weight 285.30 _chemical_name_systematic ; 3,4-dimethoxybenzylideneisonicotinoylhydrazone ; _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' _audit_creation_method SHELXL _cell_angle_alpha 90.00 _cell_angle_beta 101.320(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 11.8100(10) _cell_length_b 13.8044(7) _cell_length_c 8.9250(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 300(2) _cell_measurement_theta_max 13 _cell_measurement_theta_min 12 _cell_volume 1426.7(2) _computing_cell_refinement 'CAD-4 VAX/PC' _computing_data_collection 'CAD-4 VAX/PC (Enraf-Nonius, 1988)' _computing_data_reduction 'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_molecular_graphics 'SHELXTL/PC (Sheldrick, 1990b)' _computing_publication_material SHELXL93 _computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1990a)' _diffrn_ambient_temperature 300(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _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 0.0158 _diffrn_reflns_av_sigmaI/netI 0.0421 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 2675 _diffrn_reflns_theta_max 24.97 _diffrn_reflns_theta_min 1.76 _diffrn_standards_decay_% none _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.095 _exptl_absorpt_correction_type none _exptl_crystal_colour 'Pale yellow' _exptl_crystal_density_diffrn 1.328 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'Cut from a thick needle' _exptl_crystal_F_000 600 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.43 _exptl_crystal_size_min 0.22 _refine_diff_density_max 0.507 _refine_diff_density_min -0.457 _refine_ls_extinction_coef 0.063(5) _refine_ls_extinction_method SHELXL93 _refine_ls_goodness_of_fit_all 0.973 _refine_ls_goodness_of_fit_obs 1.158 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_matrix_type full _refine_ls_number_parameters 191 _refine_ls_number_reflns 2511 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.973 _refine_ls_restrained_S_obs 1.158 _refine_ls_R_factor_all 0.0955 _refine_ls_R_factor_obs .0595 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.1405 _refine_ls_wR_factor_obs .1265 _reflns_number_observed 1510 _reflns_number_total 2511 _reflns_observed_criterion >2sigma(I) _cod_data_source_file ta1119.cif _cod_data_source_block zxm14 _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^] where P = (Fo^2^+2Fc^2^)/3'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 2006256 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 O1 .0590(10) .0670(10) .0440(10) .0054(9) .0116(8) .0080(9) O2 .0550(10) .0750(10) .0700(10) .0170(10) .0160(10) .0150(10) O3 .0510(10) .0830(10) .0810(10) .0160(10) .0220(10) .0000(10) N1 .060(2) .083(2) .107(2) .019(2) .0210(10) .003(2) N2 .0450(10) .0590(10) .0460(10) .0100(10) .0121(9) .0100(10) N3 .0410(10) .0570(10) .0500(10) .0060(10) .0085(9) .0000(10) C1 .051(2) .069(2) .115(3) -.003(2) .020(2) -.018(2) C2 .055(2) .056(2) .079(2) .0000(10) .0180(10) -.005(2) C3 .0460(10) .052(2) .0400(10) .0040(10) .0110(10) -.0050(10) C4 .060(2) .064(2) .069(2) .0100(10) .0300(10) .009(2) C5 .081(2) .071(2) .092(2) .027(2) .036(2) .019(2) C6 .0480(10) .0500(10) .0370(10) -.0010(10) .0080(10) -.0050(10) C7 .0460(10) .053(2) .0480(10) .0020(10) .0090(10) .0030(10) C8 .0420(10) .054(2) .0500(10) .0010(10) .0110(10) .0020(10) C9 .051(2) .066(2) .052(2) .0010(10) .0110(10) .0080(10) C10 .0460(10) .075(2) .059(2) .0000(10) .0180(10) -.002(2) C11 .0390(10) .058(2) .065(2) .0040(10) .0110(10) -.0040(10) C12 .0420(10) .050(2) .057(2) .0050(10) .0060(10) .0040(10) C13 .0450(10) .055(2) .050(2) .0020(10) .0140(10) .0010(10) C14 .062(2) .076(2) .070(2) .011(2) .012(2) .023(2) C15 .056(2) .087(2) .103(3) .005(2) .039(2) -.011(2) 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_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 .84080(10) .83010(10) .1389(2) .0562(5) Uani d . 1 . O O2 .3135(2) 1.01950(10) .1816(2) .0663(6) Uani d . 1 . O O3 .2164(2) 1.00800(10) .4124(2) .0703(6) Uani d . 1 . O N1 1.1895(2) .6358(2) .3613(3) .0829(8) Uani d . 1 . N N2 .7854(2) .75870(10) .3416(2) .0496(5) Uani d . 1 . N H2 .8029(2) .71910(10) .4169(2) .060 Uiso calc R 1 . H N3 .6792(2) .80560(10) .3150(2) .0494(5) Uani d . 1 . N C1 1.1763(2) .7252(2) .3056(4) .0775(9) Uani d . 1 . C H1 1.2418(2) .7580(2) .2903(4) .093 Uiso calc R 1 . H C2 1.0719(2) .7722(2) .2693(3) .0626(7) Uani d . 1 . C H2A 1.0674(2) .8348(2) .2303(3) .075 Uiso calc R 1 . H C3 .9737(2) .7244(2) .2918(3) .0458(6) Uani d . 1 . C C4 .9856(2) .6311(2) .3477(3) .0618(8) Uani d . 1 . C H4 .9215(2) .5963(2) .3632(3) .074 Uiso calc R 1 . H C5 1.0941(3) .5903(2) .3800(4) .0786(9) Uani d . 1 . C H5 1.1010(3) .5272(2) .4172(4) .094 Uiso calc R 1 . H C6 .8605(2) .7752(2) .2497(3) .0450(6) Uani d . 1 . C C7 .6224(2) .7983(2) .4217(3) .0492(6) Uani d . 1 . C H7 .6518(2) .7599(2) .5061(3) .059 Uiso calc R 1 . H C8 .5131(2) .8477(2) .4161(3) .0481(6) Uani d . 1 . C C9 .4583(2) .8415(2) .5385(3) .0562(7) Uani d . 1 . C H9 .4889(2) .8017(2) .6206(3) .067 Uiso calc R 1 . H C10 .3582(2) .8937(2) .5414(3) .0587(7) Uani d . 1 . C H10 .3222(2) .8886(2) .6249(3) .070 Uiso calc R 1 . H C11 .3125(2) .9525(2) .4215(3) .0537(7) Uani d . 1 . C C12 .3663(2) .9590(2) .2946(3) .0503(6) Uani d . 1 . C C13 .4649(2) .9069(2) .2922(3) .0496(6) Uani d . 1 . C H13 .5000(2) .9110(2) .2078(3) .060 Uiso calc R 1 . H C14 .3689(2) 1.0317(2) .0550(3) .0696(8) Uani d . 1 . C H14A .3247(2) 1.0755(2) -.0173(3) .104 Uiso calc R 1 . H H14B .3745(2) .9701(2) .0069(3) .104 Uiso calc R 1 . H H14C .4450(2) 1.0576(2) .0898(3) .104 Uiso calc R 1 . H C15 .1577(2) 1.0033(2) .5379(4) .0790(10) Uani d . 1 . C H15A .0917(2) 1.0453(2) .5185(4) .118 Uiso calc R 1 . H H15B .2091(2) 1.0235(2) .6296(4) .118 Uiso calc R 1 . H H15C .1330(2) .9380(2) .5497(4) .118 Uiso calc R 1 . H 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_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C12 O2 C14 116.4(2) no C11 O3 C15 117.1(2) no C5 N1 C1 116.5(3) no C6 N2 N3 120.0(2) no C7 N3 N2 115.2(2) no N1 C1 C2 124.2(3) no C1 C2 C3 118.6(3) no C4 C3 C2 118.0(2) no C4 C3 C6 123.6(2) no C2 C3 C6 118.3(2) no C5 C4 C3 118.8(3) no N1 C5 C4 123.8(3) no O1 C6 N2 123.5(2) no O1 C6 C3 120.7(2) no N2 C6 C3 115.7(2) no N3 C7 C8 122.1(2) no C9 C8 C13 118.7(2) no C9 C8 C7 119.7(2) no C13 C8 C7 121.5(2) no C8 C9 C10 121.1(2) no C11 C10 C9 120.0(2) no O3 C11 C10 125.3(2) no O3 C11 C12 114.9(2) no C10 C11 C12 119.8(2) no O2 C12 C13 125.2(2) no O2 C12 C11 115.0(2) no C13 C12 C11 119.9(2) no C12 C13 C8 120.5(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C6 . 1.232(3) no O2 C12 . 1.363(3) no O2 C14 . 1.423(3) no O3 C11 . 1.358(3) no O3 C15 . 1.429(3) no N1 C5 . 1.330(4) no N1 C1 . 1.327(4) no N2 C6 . 1.340(3) no N2 N3 . 1.390(2) no N3 C7 . 1.273(3) no C1 C2 . 1.374(4) no C2 C3 . 1.383(3) no C3 C4 . 1.378(4) no C3 C6 . 1.491(3) no C4 C5 . 1.378(4) no C7 C8 . 1.452(3) no C8 C9 . 1.378(3) no C8 C13 . 1.403(3) no C9 C10 . 1.390(3) no C10 C11 . 1.367(4) no C11 C12 . 1.406(3) no C12 C13 . 1.372(3) no O1 N2 4_575 2.879(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 9574235