#------------------------------------------------------------------------------ #$Date: 2025-08-18 13:40:47 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301773 $ #$URL: svn://www.crystallography.net/cod/cif/1/10/02/1100283.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1100283 loop_ _publ_author_name 'Harms, K.' 'Sheldrick, G. M.' 'Schul, W.' 'Tietze, L. F.' _publ_section_title ; Structure of an indolochinolizine derivative ; _journal_coden_ASTM ACSCEE _journal_issue 11 _journal_name_full ; Acta Crystallographica, Section C: Crystal Structure Communications ; _journal_page_first 1665 _journal_page_last 1667 _journal_paper_doi 10.1107/S0108270186091023 _journal_volume 42 _journal_year 1986 _chemical_formula_sum 'C23 H29 Cl N4 O3' _space_group_IT_number 61 _symmetry_cell_setting orthorhombic _symmetry_Int_Tables_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.462(2) _cell_length_b 17.405(1) _cell_length_c 17.299(2) _cod_original_formula_sum 'C23 H29 Cl1 N4 O3' _cod_database_code 1100283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 1/2-x,1/2+y,z 3 x,1/2-y,1/2+z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 -1/2+x,-1/2-y,-z 7 -x,-1/2+y,-1/2-z 8 -1/2+x,y,-1/2-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Cl1 Cl 0.9505(1) 0.7714(1) 0.6763(1) N1 N 0.4088(3) 0.3178(2) 0.5295(2) C2 C 0.4058(3) 0.3085(3) 0.4499(2) C3 C 0.4867(3) 0.2855(3) 0.4012(2) N4 N 0.4615(3) 0.3047(3) 0.3191(2) C5 C 0.3677(3) 0.2736(3) 0.2976(2) C6 C 0.2917(3) 0.3149(3) 0.3417(2) C7 C 0.3189(3) 0.3226(3) 0.4252(2) C8 C 0.2641(3) 0.3426(3) 0.4900(2) C9 C 0.1726(3) 0.3653(3) 0.5002(3) C10 C 0.1410(3) 0.3814(3) 0.5730(3) C11 C 0.1990(4) 0.3711(3) 0.6371(3) C12 C 0.2890(4) 0.3499(3) 0.6298(3) C13 C 0.3226(3) 0.3372(2) 0.5552(2) C14 C 0.5798(3) 0.3217(2) 0.4218(3) C15 C 0.5817(3) 0.4077(3) 0.4053(2) C16 C 0.6703(3) 0.4465(3) 0.4371(2) C17 C 0.7593(3) 0.4165(3) 0.4050(3) C18 C 0.5254(4) 0.5272(4) 0.2212(3) C19 C 0.5644(4) 0.5056(3) 0.2969(3) C20 C 0.5638(3) 0.4206(3) 0.3185(2) C21 C 0.4686(3) 0.3883(3) 0.3009(2) C22 C 0.6628(3) 0.4519(3) 0.5245(2) N23 N 0.7360(2) 0.4257(2) 0.5672(2) C24 C 0.8204(3) 0.4016(3) 0.5379(3) N25 N 0.8280(2) 0.3986(2) 0.4576(2) O26 O 0.5950(2) 0.4773(2) 0.5552(2) C27 C 0.7274(4) 0.4289(4) 0.6520(2) O28 O 0.8827(2) 0.3832(2) 0.5786(2) C29 C 0.9188(3) 0.3770(4) 0.4270(3) O30 O 0.7735(2) 0.4089(2) 0.3366(2) H1 H 0.4509(26) 0.3119(24) 0.5582(21) H3 H 0.49700 0.23170 0.41010 H4 H 0.4945(27) 0.2803(21) 0.2877(21) H51 H 0.35800 0.28070 0.24320 H52 H 0.36540 0.21980 0.30970 H61 H 0.23540 0.28590 0.33810 H62 H 0.28250 0.36500 0.31990 H9 H 0.13190 0.36960 0.45660 H10 H 0.07900 0.39970 0.58020 H11 H 0.17430 0.37940 0.68790 H12 H 0.32810 0.34380 0.67430 H141 H 0.62730 0.29730 0.39190 H142 H 0.59150 0.31370 0.47580 H15 H 0.53290 0.43310 0.43300 H16 H 0.67360 0.49820 0.41770 H181 H 0.53230 0.58130 0.21220 H182 H 0.46210 0.51270 0.21340 H183 H 0.56400 0.49930 0.18580 H191 H 0.62760 0.52250 0.29780 H192 H 0.52990 0.53250 0.33580 H20 H 0.61190 0.39580 0.28950 H211 H 0.45580 0.39560 0.24690 H212 H 0.42360 0.41560 0.33110 H271 H 0.67300 0.40050 0.66570 H272 H 0.72030 0.48150 0.66790 H273 H 0.78020 0.40700 0.67730 H291 H 0.91060 0.33500 0.39170 H292 H 0.96080 0.36210 0.46720 H293 H 0.94360 0.42040 0.39970 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 N 0.68 O 0.68 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139036670