#------------------------------------------------------------------------------ #$Date: 2017-10-13 07:09:21 +0100 (Fri, 13 Oct 2017) $ #$Revision: 201973 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200293.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_2200293 loop_ _publ_author_name 'Naotake Nakamura' 'Kenjiro Uno' 'Yoshihiro Ogawa' _publ_section_title ; Nonadecane-1,19-diol ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o485 _journal_page_last o487 _journal_paper_doi 10.1107/S1600536801007176 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C19 H40 O2' _chemical_formula_sum 'C19 H40 O2' _chemical_formula_weight 300.52 _space_group_IT_number 19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.213(5) _cell_length_b 52.870(3) _cell_length_c 5.061(3) _cell_measurement_reflns_used 22 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 15.2 _cell_measurement_theta_min 9.1 _cell_volume 1930.0(18) _computing_cell_refinement 'MSC/AFC Diffractometer Control Software' _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1992) ; _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 2000)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SAPI91 (Fan, 1991)' _diffrn_measured_fraction_theta_full .9434 _diffrn_measured_fraction_theta_max .9434 _diffrn_measurement_device_type 'Rigaku AFC-5R' _diffrn_measurement_method \w _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents .014 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 64 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 3390 _diffrn_reflns_theta_full 70.58 _diffrn_reflns_theta_max 70.58 _diffrn_standards_decay_% 2.95 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .486 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min .757 _exptl_absorpt_correction_type \y _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.034 _exptl_crystal_density_meas ? _exptl_crystal_description plate _exptl_crystal_size_max .6 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .04 _refine_diff_density_max .09 _refine_diff_density_min -.11 _refine_ls_extinction_coef .043(5) _refine_ls_extinction_method 'Zachariasen (1967), type 2, Gaussian isotropic' _refine_ls_goodness_of_fit_ref 1.42 _refine_ls_hydrogen_treatment mixed _refine_ls_number_parameters 197 _refine_ls_number_reflns 2110 _refine_ls_R_factor_gt .040 _refine_ls_shift/su_max .0005 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + {0.05[Max(Fo^2^,0) + 2Fc^2^]/3}^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .137 _reflns_number_gt 1367 _reflns_number_total 2117 _reflns_threshold_expression F^2^>2\s(F^2^) _cod_data_source_file ci6025.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_cell_volume 1930.0(10) _cod_database_code 2200293 _cod_database_fobs_code 2200293 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 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_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .018 .009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H .000 .000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O O .049 .032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 112.5(2) no C1 C2 C3 115.3(2) no C2 C3 C4 112.9(2) no C3 C4 C5 114.9(2) no C4 C5 C6 113.8(2) no C5 C6 C7 114.6(2) no C6 C7 C8 114.0(2) no C7 C8 C9 114.2(2) no C8 C9 C10 113.8(2) no C9 C10 C11 114.2(2) no C10 C11 C12 113.8(2) no C11 C12 C13 114.0(2) no C12 C13 C14 113.6(2) no C13 C14 C15 114.4(2) no C14 C15 C16 113.6(2) no C15 C16 C17 114.8(2) no C16 C17 C18 112.5(2) no C17 C18 C19 113.9(2) no O2 C19 C18 108.5(2) no 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 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 C3 -63.2(4) no O2 C19 C18 C17 179.4(2) no loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 10637097