#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101119.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_8101119 loop_ _publ_author_name 'Sourdon, V.' 'Boyer, G.' 'Galy, J.-P.' _publ_section_title ; Crystal structure of 4,9-dimethyl-9,10-dihydroacridine, C~15~H~15~N ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 645 _journal_page_last 646 _journal_volume 216 _journal_year 2001 _chemical_formula_moiety 'C15 H15 N' _chemical_formula_structural 'C15 H15 N' _chemical_formula_sum 'C15 H15 N' _chemical_formula_weight 209.292 _space_group_IT_number 9 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000(10) _cell_angle_beta 108.839(3) _cell_angle_gamma 90.000(10) _cell_formula_units_Z 4 _cell_length_a 10.7295(6) _cell_length_b 15.1279(8) _cell_length_c 7.7526(3) _cell_measurement_temperature 298 _cell_volume 1191.0(10) _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 1.167 _refine_ls_R_factor_obs 0.037 _refine_ls_wR_factor_obs 0.062 _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 ; _cod_original_sg_symbol_H-M 'C c' _cod_database_code 8101119 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z '+X+ 1/2,+Y+ 1/2,+Z' '+X,-Y,+Z+ 1/2' '+X+ 1/2,-Y+ 1/2,+Z+ 1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type N1 0.21400 0.29960(3) 0.41000 0.0518(3) 1.00 Uani C8 0.12870(7) 0.41880(4) 0.54500(10) 0.0454(3) 1.00 Uani C1 0.34110(7) 0.33620(4) 0.46740(10) 0.0436(3) 1.00 Uani C13 0.10660(7) 0.34920(4) 0.42010(10) 0.0444(3) 1.00 Uani C7 0.26480(7) 0.43160(4) 0.67900(10) 0.0493(3) 1.00 Uani C6 0.36850(7) 0.40390(3) 0.59670(10) 0.0469(3) 1.00 Uani C12 -0.01980(7) 0.33040(4) 0.30690(10) 0.0543(3) 1.00 Uani C9 0.02200(7) 0.47030(4) 0.54760(10) 0.0576(4) 1.00 Uani C2 0.43810(7) 0.30310(4) 0.39980(10) 0.0508(3) 1.00 Uani C5 0.49390(7) 0.43980(4) 0.65550(10) 0.0581(3) 1.00 Uani C3 0.56240(7) 0.34060(5) 0.46440(10) 0.0598(4) 1.00 Uani C14 0.41030(8) 0.22780(5) 0.26770(10) 0.0709(4) 1.00 Uani C10 -0.10390(8) 0.45260(5) 0.43200(10) 0.0633(4) 1.00 Uani C11 -0.12460(7) 0.38240(5) 0.31410(10) 0.0611(4) 1.00 Uani C15 0.28000(8) 0.37870(4) 0.85420(10) 0.0648(4) 1.00 Uani C4 0.59120(8) 0.40850(5) 0.58890(10) 0.0691(4) 1.00 Uani H1 0.19020 0.25670 0.30130 0.07980 1.00 Uiso H9 0.04050 0.52570 0.63290 0.08670 1.00 Uiso H7 0.28220 0.50060 0.71430 0.07660 1.00 Uiso H12 -0.03860 0.27690 0.21150 0.08250 1.00 Uiso H15A 0.19860 0.38920 0.91170 0.09170 1.00 Uiso H5 0.52620 0.48730 0.75410 0.08450 1.00 Uiso H11 -0.22120 0.36980 0.21710 0.08900 1.00 Uiso H10 -0.18750 0.48050 0.46340 0.09170 1.00 Uiso H15B 0.36700 0.39090 0.94470 0.09170 1.00 Uiso H15C 0.25570 0.31210 0.82110 0.09170 1.00 Uiso H14A 0.49570 0.21320 0.24050 0.09880 1.00 Uiso H3 0.62730 0.32280 0.38330 0.08760 1.00 Uiso H4 0.68610 0.43780 0.63260 0.09570 1.00 Uiso H14B 0.34540 0.23690 0.14590 0.09880 1.00 Uiso H14C 0.39630 0.16410 0.37960 0.09880 1.00 Uiso 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 0.0485(3) 0.0431(3) 0.0582(4) -.0026(2) 0.0191(3) -.0135(2) C8 0.0480(3) 0.0398(3) 0.0443(3) 0.0014(2) 0.0188(3) 0.0007(2) C1 0.0417(3) 0.0416(3) 0.0421(3) 0.0020(3) 0.0118(2) 0.0039(2) C13 0.0475(3) 0.0405(3) 0.0421(3) -.0012(3) 0.0206(3) -.0002(2) C7 0.0561(3) 0.0418(3) 0.0434(3) -.0006(3) 0.0142(3) -.0056(2) C6 0.0510(3) 0.0402(3) 0.0433(4) -.0010(3) 0.0131(3) 0.0007(2) C12 0.0494(3) 0.0533(4) 0.0560(4) -.0096(3) 0.0220(3) -.0013(3) C9 0.0620(4) 0.0510(4) 0.0570(5) 0.0072(3) 0.0309(3) -.0020(3) C2 0.0512(4) 0.0519(4) 0.0447(4) 0.0076(3) 0.0186(3) 0.0066(3) C5 0.0510(4) 0.0606(4) 0.0532(4) -.0077(3) 0.0072(3) -.0036(3) C3 0.0484(4) 0.0697(4) 0.0562(4) 0.0066(3) 0.0195(3) 0.0099(3) C14 0.0663(4) 0.0815(5) 0.0592(5) 0.0142(3) 0.0243(3) -.0133(3) C10 0.0516(4) 0.0682(4) 0.0671(5) 0.0088(3) 0.0299(3) 0.0091(3) C11 0.0450(3) 0.0721(5) 0.0615(5) -.0058(3) 0.0217(3) 0.0088(3) C15 0.0719(4) 0.0694(4) 0.0463(4) -.0007(3) 0.0191(3) -.0015(3) C4 0.0498(4) 0.0790(5) 0.0698(5) -.0093(3) 0.0147(3) -.0003(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C1 1.4050(10) . . yes N1 C13 1.3980(10) . . yes C8 C13 1.3980(10) . . yes C8 C7 1.5060(10) . . yes C8 C9 1.3900(10) . . yes C1 C6 1.3970(10) . . yes C1 C2 1.4000(10) . . yes C13 C12 1.3860(10) . . yes C7 C6 1.5090(10) . . yes C7 C15 1.5390(10) . . yes C6 C5 1.3850(10) . . yes C12 C11 1.3890(10) . . yes C9 C10 1.3850(10) . . yes C2 C3 1.3850(10) . . yes C2 C14 1.4970(10) . . yes C5 C4 1.389(2) . . yes C3 C4 1.375(2) . . yes C10 C11 1.3710(10) . . yes C3 H3 1.1120(10) . . no C14 H14C 1.3370(10) . . no C15 H15A 1.1130(10) . . no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 4401823 2 PubChem 139206440