#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003299.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_2003299 loop_ _publ_author_name 'Parihar, D. S.' 'Bohra, R.' 'Prasad, R. N.' 'Nagar, P. N.' _publ_section_title ; An Imidazo[1,2-a]pyrazine Derivative, C~18~H~19~N~3~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 482 _journal_page_last 484 _journal_paper_doi 10.1107/S0108270194009017 _journal_volume 51 _journal_year 1995 _chemical_compound_source 'recrystallization from DMSO' _chemical_formula_moiety 'C18 H19 N3' _chemical_formula_sum 'C18 H19 N3' _chemical_formula_weight 277.37 _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_type_scat_source 'SDP-Plus (Enraf-Nonius, 1983)' _cell_angle_alpha 90. _cell_angle_beta 112.98(4) _cell_angle_gamma 90. _cell_formula_units_Z 4 _cell_length_a 9.452(6) _cell_length_b 14.330(16) _cell_length_c 11.826(4) _cell_measurement_reflns_used 25 _cell_measurement_temperature 295 _cell_measurement_theta_max 25 _cell_measurement_theta_min 2 _cell_volume 1475(2) _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.093 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2853 _diffrn_reflns_theta_max 25 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 30 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.070 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.249 _exptl_crystal_description plates _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.16 _refine_diff_density_min 0.13 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 0.51 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 266 _refine_ls_number_reflns 1269 _refine_ls_R_factor_obs 0.048 _refine_ls_shift/esd_max 0.33 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/\s(F^2^)' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.050 _reflns_number_observed 1269 _reflns_number_total 2696 _reflns_observed_criterion I>3\s(I) _cod_data_source_file vj1005.cif _cod_data_source_block vj1005a _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value 'w = 1/\s(F^2^)' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/\s(F^2^)'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_original_cell_volume 1474.7 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2003299 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv N(1) .1077(3) .0422(2) .6721(2) 3.68(7) N(2) -.0594(3) -.0984(2) .7374(2) 3.26(6) N(3) -.2540(3) -.0507(2) .5473(2) 3.20(6) C(1) -.0342(3) .0557(2) .6484(2) 2.92(7) C(2) .1760(3) -.0483(3) .7229(3) 4.38(9) C(3) .0617(4) -.1266(3) .6964(3) 3.97(8) C(4) -.1827(4) -.1682(3) .7038(3) 4.18(8) C(5) -.2883(4) -.1482(3) .5697(3) 4.35(9) C(6) -.1431(3) -.0160(2) .6673(2) 2.72(7) C(11) -.0951(3) .1509(2) .6042(2) 2.97(7) C(12) .0020(3) .2276(3) .6421(3) 3.82(8) C(13) -.0509(4) .3157(3) .6022(3) 4.59(9) C(14) -.2004(4) .3304(3) .5227(3) 4.60(9) C(15) -.2981(4) .2558(2) .4840(3) 4.14(8) C(16) -.2477(3) .1669(2) .5250(3) 3.31(8) C(61) -.2262(3) .0268(2) .7429(2) 2.64(7) C(62) -.1377(3) .0560(2) .8619(3) 3.19(7) C(63) -.2066(4) .0932(2) .9362(3) 3.96(8) C(64) -.3648(4) .1006(3) .8920(3) 4.29(8) C(65) -.4536(3) .0733(2) .7738(3) 4.03(8) C(66) -.3845(3) .0358(2) .6993(3) 3.43(8) H2a .257(4) -.062(2) .683(3) 2.1(9) H2b .225(3) -.039(2) .810(3) 2.6(9) H3n -.207(3) -.051(2) .494(3) 1.1(9) H3a .024(4) -.144(3) .607(3) 1.5(9) H3b .106(3) -.185(2) .745(2) 1.6(7) H4a -.241(3) -.162(2) .754(2) 2.2(6) H4b -.141(4) -.235(3) .715(4) 1(1) H5a -.400(3) -.154(3) .554(3) 4.1(9) H5b -.275(3) -.192(2) .507(3) 2.7(8) H12 .106(3) .215(2) .696(3) 1.1(8) H13 .021(4) .365(2) .632(3) 2.6(9) H14 -.234(3) .396(2) .497(2) 2.4(7) H15 -.405(3) .264(2) .427(3) 2.9(9) H16 -.319(3) .113(2) .498(2) 0.1(6) H62 -.022(4) .050(2) .894(3) 1.3(9) H63 -.139(3) .114(2) 1.021(2) 1.5(7) H64 -.410(3) .128(2) .947(2) 1.9(7) H65 -.572(4) .077(2) .742(3) 3(1) H66 -.450(4) .017(3) .611(3) 1(1) 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(1) N(1) C(2) 118.8(3) yes C(3) N(2) C(4) 111.3(3) yes C(3) N(2) C(6) 110.5(3) yes C(4) N(2) C(6) 101.4(3) yes C(5) N(3) C(6) 105.6(2) yes N(1) C(1) C(6) 125.1(3) yes N(1) C(1) C(11) 116.4(3) yes C(6) C(1) C(11) 118.4(2) yes N(1) C(2) C(3) 114.2(2) yes N(2) C(3) C(2) 108.4(3) yes N(2) C(4) C(5) 106.2(3) yes N(3) C(5) C(4) 105.1(2) yes N(2) C(6) N(3) 107.0(2) yes N(2) C(6) C(1) 112.0(2) yes N(2) C(6) C(61) 106.1(2) yes N(3) C(6) C(1) 110.5(2) yes N(3) C(6) C(61) 111.1(2) yes C(1) C(6) C(61) 110.1(3) yes C(1) C(11) C(12) 119.6(2) yes C(1) C(11) C(16) 122.7(3) yes C(6) C(61) C(62) 118.0(2) yes C(6) C(61) C(66) 123.2(2) yes C(5) N(3) H3n 109(2) no C(6) N(3) H3n 108(2) no N(1) C(2) H2a 105(2) no N(1) C(2) H2b 105(3) no C(3) C(2) H2a 110(2) no C(3) C(2) H2b 110(2) no H2a C(2) H2b 112(3) no N(2) C(3) H3a 114(3) no N(2) C(3) H3b 104(2) no C(2) C(3) H3a 110(2) no C(2) C(3) H3b 113.0(10) no H3a C(3) H3b 107(3) no N(2) C(4) H4a 112(2) no N(2) C(4) H4b 112(2) no C(5) C(4) H4a 109.0(10) no C(5) C(4) H4b 113(2) no H4a C(4) H4b 107(3) no C(11) C(16) H16 119.0(10) no C(15) C(16) H16 120.0(10) no N(3) C(5) H5a 109(2) no N(3) C(5) H5b 111(2) no C(4) C(5) H5a 113(2) no C(4) C(5) H5b 115.0(10) no H5a C(5) H5b 104(3) no C(12) C(11) C(16) 117.8(3) no C(11) C(12) C(13) 120.7(3) no C(11) C(12) H12 117(2) no C(13) C(12) H12 123(2) no C(12) C(13) C(14) 121.1(3) no C(12) C(13) H13 116(2) no C(14) C(13) H13 123(2) no C(13) C(14) C(15) 119.2(3) no C(13) C(14) H14 118.0(10) no C(15) C(14) H14 123.0(10) no C(14) C(15) C(16) 120.5(3) no C(14) C(15) H15 121(3) no C(16) C(15) H15 119(3) no C(11) C(16) C(15) 120.7(3) no C(64) C(63) H63 122(2) no C(63) C(64) C(65) 120.3(4) no C(63) C(64) H64 117.0(10) no C(65) C(64) H64 122.0(10) no C(62) C(61) C(66) 118.9(4) no C(61) C(62) C(63) 120.7(3) no C(61) C(62) H62 119(3) no C(63) C(62) H62 120(3) no C(62) C(63) C(64) 119.8(3) no C(62) C(63) H63 118(2) no C(64) C(65) C(66) 120.1(3) no C(64) C(65) H65 120(2) no C(66) C(65) H65 120(3) no C(61) C(66) C(65) 120.4(3) no C(61) C(66) H66 120(2) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N(1) C(1) 1.274(4) yes N(1) C(2) 1.468(5) yes N(2) C(3) 1.463(5) yes N(2) C(4) 1.468(4) yes N(2) C(6) 1.481(4) yes N(3) C(5) 1.481(4) yes N(3) C(6) 1.482(3) yes C(1) C(6) 1.531(5) yes C(1) C(11) 1.493(4) yes C(2) C(3) 1.504(5) yes C(4) C(5) 1.535(4) yes C(6) C(61) 1.531(5) yes N(3) H3n 0.91(4) no C(2) H2a 1.06(4) no C(2) H2b 0.96(4) no C(3) H3a 1.00(3) no C(3) H3b 1.01(3) no C(4) H4a 0.96(3) no C(4) H4b 1.02(4) no C(5) H5a 1.01(3) no C(5) H5b 1.01(3) no C(11) C(12) 1.389(4) no C(11) C(16) 1.399(3) no C(12) C(13) 1.372(5) no C(12) H12 0.96(2) no C(13) C(14) 1.374(4) no C(13) H13 0.95(3) no C(14) C(15) 1.369(5) no C(14) H14 1.00(3) no C(15) C(16) 1.381(5) no C(15) H15 0.98(3) no C(16) H16 0.99(2) no C(61) C(62) 1.391(4) no C(61) C(66) 1.385(4) no C(62) C(63) 1.389(5) no C(62) H62 1.01(3) no C(63) C(64) 1.382(5) no C(63) H63 1.01(2) no C(64) C(65) 1.377(4) no C(64) H64 0.99(3) no C(65) C(66) 1.393(5) no C(65) H65 1.03(3) no C(66) H66 1.03(3) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139054199