#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200293.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_2200293 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o485 _journal_page_last o487 _publ_section_title ; Nonadecane-1,19-diol ; loop_ _publ_author_name 'Naotake Nakamura' 'Kenjiro Uno' 'Yoshihiro Ogawa' _chemical_formula_moiety 'C19 H40 O2' _chemical_formula_sum 'C19 H40 O2' _chemical_formula_weight 300.52 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 7.213(5) _cell_length_b 52.870(3) _cell_length_c 5.061(3) _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_volume 1930.0(10) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _exptl_crystal_density_diffrn 1.034 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol O1 1.0560(3) -.23030(3) .8589(4) .0673(5) Uani d . 1.00 . . O O2 1.0635(3) .22552(3) .4290(4) .0753(6) Uani d . 1.00 . . O C1 .9980(5) -.22781(4) .5912(6) .0716(9) Uani d . 1.00 . . C C2 1.0529(4) -.20292(4) .4731(5) .0614(7) Uani d . 1.00 . . C C3 .9668(4) -.17984(4) .6013(5) .0528(6) Uani d . 1.00 . . C C4 1.0383(4) -.15524(4) .4877(5) .0532(6) Uani d . 1.00 . . C C5 .9582(4) -.13159(4) .6122(5) .0514(6) Uani d . 1.00 . . C C6 1.0362(3) -.10725(4) .4999(5) .0516(6) Uani d . 1.00 . . C C7 .9584(4) -.08339(4) .6226(5) .0519(6) Uani d . 1.00 . . C C8 1.0380(3) -.05920(4) .5089(5) .0516(6) Uani d . 1.00 . . C C9 .9591(3) -.03524(4) .6290(5) .0522(6) Uani d . 1.00 . . C C10 1.0394(3) -.01113(4) .5130(5) .0509(6) Uani d . 1.00 . . C C11 .9597(3) .01295(4) .6297(5) .0509(6) Uani d . 1.00 . . C C12 1.0398(3) .03697(4) .5114(5) .0506(6) Uani d . 1.00 . . C C13 .9594(3) .06115(3) .6264(5) .0512(6) Uani d . 1.00 . . C C14 1.0396(4) .08501(4) .5060(5) .0511(6) Uani d . 1.00 . . C C15 .9590(3) .10942(4) .6160(5) .0516(6) Uani d . 1.00 . . C C16 1.0399(4) .13306(4) .4919(5) .0519(6) Uani d . 1.00 . . C C17 .9605(3) .15773(4) .5962(5) .0533(6) Uani d . 1.00 . . C C18 1.0466(4) .18074(4) .4654(5) .0555(6) Uani d . 1.00 . . C C19 .9709(4) .20556(4) .5639(6) .0595(7) Uani d . 1.00 . . C H1a 1.0528 -.2410 .4904 .0859 Uiso calc . 1.00 . . H H1b .8668 -.2293 .5841 .0859 Uiso calc . 1.00 . . H H1o 1.179(4) -.2287(5) .857(6) .0809 Uiso d T 1.00 . . H H2a 1.1838 -.2014 .4864 .0737 Uiso calc . 1.00 . . H H2b 1.0179 -.2030 .2922 .0737 Uiso calc . 1.00 . . H H2o 1.008(4) .2390(5) .484(7) .0904 Uiso d T 1.00 . . H H3a .8363 -.1805 .5763 .0634 Uiso calc . 1.00 . . H H3b .9939 -.1802 .7850 .0634 Uiso calc . 1.00 . . H H4a 1.1690 -.1549 .5105 .0639 Uiso calc . 1.00 . . H H4b 1.0097 -.1550 .3045 .0639 Uiso calc . 1.00 . . H H5a .8279 -.1316 .5850 .0617 Uiso calc . 1.00 . . H H5b .9837 -.1320 .7963 .0617 Uiso calc . 1.00 . . H H6a 1.1666 -.1073 .5265 .0619 Uiso calc . 1.00 . . H H6b 1.0104 -.1069 .3159 .0619 Uiso calc . 1.00 . . H H7a .8280 -.0833 .5956 .0623 Uiso calc . 1.00 . . H H7b .9839 -.0837 .8067 .0623 Uiso calc . 1.00 . . H H8a 1.1682 -.0593 .5375 .0619 Uiso calc . 1.00 . . H H8b 1.0136 -.0590 .3245 .0619 Uiso calc . 1.00 . . H H9a .8289 -.0351 .6010 .0627 Uiso calc . 1.00 . . H H9b .9840 -.0354 .8133 .0627 Uiso calc . 1.00 . . H H10a 1.1694 -.0112 .5428 .0611 Uiso calc . 1.00 . . H H10b 1.0158 -.0111 .3283 .0611 Uiso calc . 1.00 . . H H11a .8296 .0130 .6009 .0611 Uiso calc . 1.00 . . H H11b .9840 .0130 .8142 .0611 Uiso calc . 1.00 . . H H12a 1.1698 .0370 .5412 .0607 Uiso calc . 1.00 . . H H12b 1.0162 .0369 .3267 .0607 Uiso calc . 1.00 . . H H13a .8293 .0611 .5973 .0614 Uiso calc . 1.00 . . H H13b .9835 .0614 .8109 .0614 Uiso calc . 1.00 . . H H14a 1.1695 .0851 .5372 .0614 Uiso calc . 1.00 . . H H14b 1.0170 .0846 .3211 .0614 Uiso calc . 1.00 . . H H15a .8290 .1094 .5859 .0619 Uiso calc . 1.00 . . H H15b .9823 .1099 .8007 .0619 Uiso calc . 1.00 . . H H16a 1.1697 .1331 .5236 .0623 Uiso calc . 1.00 . . H H16b 1.0176 .1324 .3071 .0623 Uiso calc . 1.00 . . H H17a .8307 .1579 .5643 .0639 Uiso calc . 1.00 . . H H17b .9827 .1586 .7810 .0639 Uiso calc . 1.00 . . H H18a 1.1763 .1804 .4976 .0666 Uiso calc . 1.00 . . H H18b 1.0245 .1797 .2807 .0666 Uiso calc . 1.00 . . H H19a .9920 .2070 .7486 .0715 Uiso calc . 1.00 . . H H19b .8416 .2064 .5296 .0715 Uiso calc . 1.00 . . H 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 O1 .0890(10) .0447(8) .0680(10) -.0057(10) -.0050(10) .0044(8) O2 .0920(10) .0371(7) .0970(10) .0021(9) .0220(10) .0010(8) C1 .102(2) .0440(10) .069(2) -.0040(10) -.010(2) -.0080(10) C2 .086(2) .0440(10) .0540(10) .0050(10) .005(2) -.0027(10) C3 .0600(10) .0402(9) .0590(10) .0020(10) -.001(2) -.0010(10) C4 .0570(10) .0430(10) .0600(10) .0020(10) .003(2) .0021(10) C5 .0550(10) .0394(9) .0600(10) .0020(10) .000(2) .0010(10) C6 .0530(10) .0409(10) .0610(10) .0000(10) .003(2) .0032(9) C7 .0530(10) .0402(10) .0620(10) .0020(10) .000(2) .0020(10) C8 .0520(10) .0389(10) .0640(10) .0020(10) .004(2) .0025(9) C9 .0530(10) .0408(10) .0630(10) .0020(10) .002(2) .0010(10) C10 .0530(10) .0382(9) .0620(10) .0020(10) .0020(10) .0003(10) C11 .0520(10) .0399(9) .0610(10) .0030(10) .0020(10) .0010(10) C12 .0520(10) .0391(9) .0610(10) .0010(10) .001(2) .0016(9) C13 .0520(10) .0391(9) .0620(10) .0020(10) .003(2) -.0010(10) C14 .0540(10) .0383(10) .0610(10) -.0010(10) .001(2) .0011(9) C15 .0530(10) .0403(10) .0620(10) .0020(10) .004(2) -.0010(10) C16 .0550(10) .0385(9) .0630(10) -.0020(10) .002(2) -.0008(9) C17 .0560(10) .0398(9) .0640(10) .0030(10) .001(2) -.0030(10) C18 .0600(10) .0379(9) .068(2) .0010(10) .004(2) -.0013(10) C19 .064(2) .0375(9) .077(2) .0000(10) .005(2) .0010(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1 C1 . . 1.424(3) no O2 C19 . . 1.423(3) no C1 C2 . . 1.498(3) no C2 C3 . . 1.515(3) no C3 C4 . . 1.513(3) no C4 C5 . . 1.514(3) no C5 C6 . . 1.515(3) no C6 C7 . . 1.514(3) no C7 C8 . . 1.516(3) no C8 C9 . . 1.516(3) no C9 C10 . . 1.518(3) no C10 C11 . . 1.516(3) no C11 C12 . . 1.518(3) no C12 C13 . . 1.520(3) no C13 C14 . . 1.516(3) no C14 C15 . . 1.521(3) no C15 C16 . . 1.516(3) no C16 C17 . . 1.519(3) no C17 C18 . . 1.518(3) no C18 C19 . . 1.506(3) no _cod_database_code 2200293