#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000764.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_2000764 loop_ _publ_author_name 'Luss, H. R.' 'Texter, J.' _publ_section_title ; Structure of N-{2-[2,4-bis(1,1-dimethylpropyl)phenoxy]ethyl}-1-hydroxy-2-naphthalenecarboxamide ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1269 _journal_page_last 1272 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C29 H37 N O3' _[local]_cod_chemical_formula_sum_orig 'C29 H37 N1 O3' _chemical_formula_weight 447.62 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 97.256(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.391(2) _cell_length_b 28.817(3) _cell_length_c 6.667(2) _cell_volume 2552(2) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 0.069 _exptl_crystal_density_diffrn 1.165 _exptl_crystal_F_000 968 _[local]_cod_data_source_file cr0359.cif _[local]_cod_data_source_block cr0359a loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) .1812(3) .18810(10) -.3012(5) O(2) .0708(2) .14670(10) -.0790(5) O(3) .1115(2) .04720(10) .4252(5) N .1213(3) .13580(10) .2503(6) C(1) .2531(4) .1887(2) -.1401(7) C(2) .3467(4) .2104(2) -.1665(7) C(3) .3617(4) .2336(2) -.3465(8) C(4) .4515(5) .2543(2) -.3655(9) C(5) .5304(4) .2527(2) -.2070(10) C(6) .5174(4) .2307(2) -.0327(9) C(7) .4260(4) .2092(2) -.0063(7) C(8) .4096(4) .1874(2) .1768(8) C(9) .3202(4) .1688(2) .2009(8) C(10) .2382(3) .1691(2) .0424(7) C(11) .1382(3) .1498(2) .0666(7) C(12) .0282(3) .1144(2) .2918(7) C(13) .0329(3) .0626(2) .2757(7) C(14) .1421(3) .0015(2) .4231(6) C(15) .2268(3) -.0111(2) .5596(6) C(16) .2573(3) -.0573(2) .5532(7) C(17) .2100(3) -.0907(2) .4222(7) C(18) .1267(3) -.0767(2) .2946(7) C(19) .0931(3) -.0312(2) .2964(7) C(20) .2833(3) .0237(2) .7093(7) C(21) .3232(4) .0653(2) .5966(8) C(22) .3903(5) .0525(2) .4410(10) C(23) .2106(4) .0425(2) .8534(8) C(24) .3718(4) .0013(2) .8431(8) C(25) .2530(4) -.1397(2) .4197(8) C(27) .3876(6) -.1140(3) .1970(10) C(26A) .3672(6) -.1384(3) .3930(10) C(28A) .1970(7) -.1713(3) .2620(10) C(29A) .2528(6) -.1622(3) .6410(10) C(26B) .297(2) -.1438(9) .196(4) C(28B) .1600(10) -.1760(6) .368(3) C(29B) .320(2) -.1546(8) .588(3) H(N) .171(3) .1410(10) .354(6) H(1) .124(4) .172(2) -.248(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(1) 1.349(5) O(2) C(11) 1.241(5) O(3) C(13) 1.426(5) N C(11) 1.335(5) N H(N) 0.91(4) C(1) C(10) 1.378(6) C(2) C(7) 1.408(6) C(4) C(5) 1.395(8) C(6) C(7) 1.402(6) C(8) C(9) 1.340(6) C(10) C(11) 1.478(6) C(14) C(15) 1.409(5) C(15) C(16) 1.393(5) C(16) C(17) 1.396(5) C(17) C(25) 1.527(6) C(20) C(21) 1.546(6) C(20) C(24) 1.533(6) C(25) C(26A) 1.562(8) C(25) C(29A) 1.612(9) C(25) C(28B) 1.63(2) C(27) C(26A) 1.536(9) O(1) H(1) 1.00(5) O(3) C(14) 1.378(5) N C(12) 1.449(5) C(1) C(2) 1.431(6) C(2) C(3) 1.410(6) C(3) C(4) 1.362(7) C(5) C(6) 1.356(7) C(7) C(8) 1.414(6) C(9) C(10) 1.424(6) C(12) C(13) 1.497(6) C(14) C(19) 1.376(5) C(15) C(20) 1.544(5) C(17) C(18) 1.374(6) C(18) C(19) 1.387(6) C(20) C(23) 1.549(6) C(21) C(22) 1.502(7) C(25) C(28A) 1.517(9) C(25) C(26B) 1.67(2) C(25) C(29B) 1.42(2) C(27) C(26B) 1.49(2) _cod_database_code 2000764