#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000285.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_2000285 loop_ _publ_author_name 'Luss, H. R.' 'Texter, J.' _publ_section_title ;Structure of N-{4-[2,4-bis(1,1-dimethylpropyl)phenoxy]butyl}-1-hydroxy-2-naphthalenecarboxamide ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1491 _journal_page_last 1493 _journal_paper_doi 10.1107/S0108270190012859 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C31 H41 N O3' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.397(4) _cell_length_b 23.018(16) _cell_length_c 11.667(3) _cell_volume 2792(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.067 _exptl_crystal_density_diffrn 1.132 _exptl_crystal_F_000 1032 _cod_data_source_file cr0273.cif _cod_data_source_block cr0273a _cod_depositor_comments ; Marking attached hydrogen atoms. For this to be done correctly, the 'C23' and 'C26' atoms had to be included into the disorder assembly 'A' since in different disorder groups they contain a different number of attached hydrogen atoms. Antanas Vaitkus, 2017-01-19 Marking two disorder assemblies after consulting the original publication. Atoms 'C24A' and 'C24B' were marked as belonging to disorder groups '1' and '2' of the disorder assembly 'A' with the occupancies of 0.5 respectively. Atoms 'C28A', 'C29A', 'C30A', 'C31A' and 'C28B', 'C29B', 'C30B', 'C31B' were marked as belonging to disorder groups '1' and '2' of the disorder assembly 'B' with the occupancies of 0.7 and 0.3 respectively. Antanas Vaitkus, 2017-01-19 C28A C .332(2) -.4387(7) -.014(2) 0.7 B 1 C28B C .436(4) -.4820(10) .116(3) 0.3 B 2 C29A C .4530(10) -.4578(6) -.0450(10) 0.7 B 1 C29B C .509(4) -.4710(10) -.011(3) 0.3 B 2 C30A C .206 -.408 .109 0.7 B 1 C30B C .291(4) -.4440(10) .185(4) 0.3 B 2 C31A C .3640(10) -.4736(5) .1860(10) 0.7 B 1 C31B C .236(3) -.4210(10) .027(2) 0.3 B 2 Adding the _atom_site_type_symbol data item. Antanas Vaitkus, 2017-01-18 ; _cod_original_cell_volume 2792(4) _cod_original_sg_symbol_H-M Pca21 _cod_original_formula_sum 'C31 H41 N1 O3' _cod_database_code 2000285 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens O(1) O .9887(3) .0622(2) .0000 1 . . 0 O(2) O .9157(4) .0002(2) .1653(4) 1 . . 0 O(3) O .6417(4) -.22310(10) .1983(4) 1 . . 0 N N .7134(4) .0013(2) .2295(4) 1 . . 0 C(1) C .8684(5) .0833(2) -.0030(6) 1 . . 0 C(2) C .8453(5) .1269(2) -.0871(5) 1 . . 0 C(3) C .9422(6) .1505(3) -.1551(6) 1 . . 1 C(4) C .9164(7) .1923(3) -.2332(7) 1 . . 1 C(5) C .7912(8) .2123(3) -.2480(7) 1 . . 1 C(6) C .6937(7) .1913(3) -.1810(8) 1 . . 1 C(7) C .7164(5) .1489(2) -.0993(6) 1 . . 0 C(8) C .6190(6) .1269(3) -.0240(7) 1 . . 1 C(9) C .6455(6) .0861(2) .0541(6) 1 . . 1 C10 C .7716(5) .0639(2) .0706(6) 1 . . 0 C11 C .8054(5) .0202(2) .1588(6) 1 . . 0 C12 C .7311(6) -.0440(2) .3139(6) 1 . . 2 C13 C .6697(6) -.1011(2) .2791(6) 1 . . 2 C14 C .7196(5) -.1265(2) .1682(6) 1 . . 2 C15 C .6366(6) -.1742(2) .1210(6) 1 . . 2 C16 C .5712(5) -.2716(2) .1709(5) 1 . . 0 C17 C .5866(6) -.3204(2) .2400(6) 1 . . 0 C18 C .5118(6) -.3686(2) .2132(6) 1 . . 1 C19 C .4263(7) -.3717(3) .1210(7) 1 . . 0 C20 C .4168(6) -.3214(3) .0552(6) 1 . . 1 C21 C .4876(5) -.2726(2) .0800(6) 1 . . 1 C22 C .6803(7) -.3218(3) .3421(7) 1 . . 0 C23A C .6390(10) -.2743(3) .4345(8) 0.5 A 1 2 C23B C .6390(10) -.2743(3) .4345(8) 0.5 A 2 3 C24A C .524(2) -.2899(8) .475(2) 0.5 A 1 3 C24B C .855(2) -.3493(8) .247(2) 0.5 A 2 3 C25 C .6783(9) -.3838(3) .4048(8) 1 . . 3 C26A C .8180(7) -.3077(4) .3040(10) 0.5 A 1 3 C26B C .8180(7) -.3077(4) .3040(10) 0.5 A 2 2 C27 C .3502(9) -.4251(4) .0952(8) 1 . . 0 C28A C .332(2) -.4387(7) -.014(2) 0.7 B 1 2 C28B C .436(4) -.4820(10) .116(3) 0.3 B 2 2 C29A C .4530(10) -.4578(6) -.0450(10) 0.7 B 1 3 C29B C .509(4) -.4710(10) -.011(3) 0.3 B 2 3 C30A C .206 -.408 .109 0.7 B 1 3 C30B C .291(4) -.4440(10) .185(4) 0.3 B 2 3 C31A C .3640(10) -.4736(5) .1860(10) 0.7 B 1 3 C31B C .236(3) -.4210(10) .027(2) 0.3 B 2 3 HN H .623(5) .012(2) .195(6) 1 . . 0 H10 H 1.017(8) .031(3) .041(8) 1 . . 0 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 122566