#------------------------------------------------------------------------------ #$Date: 2025-08-19 07:12:48 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301798 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011931.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_2011931 loop_ _publ_author_name 'Nakamura, Naotake' 'Uno, Kenjiro' 'Ogawa, Yoshihiro' _publ_section_title ; 1,17-Heptadecanediol ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 585 _journal_page_last 586 _journal_paper_doi 10.1107/S010827010100213X _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C17 H36 O2' _chemical_formula_sum 'C17 H36 O2' _chemical_formula_weight 272.47 _chemical_name_common 1,17-Heptadecanediol _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' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.197(4) _cell_length_b 47.756(2) _cell_length_c 5.076(3) _cell_measurement_reflns_used 24 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 16.2 _cell_measurement_theta_min 9.3 _cell_volume 1744.6(14) _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, 1995) ; _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution ;SAPI91 (Fan, 1991) ; _diffrn_ambient_temperature 296.2 _diffrn_measurement_device 'Rigaku AFC5R' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_reflns_av_R_equivalents .043 _diffrn_reflns_av_sigmaI/netI .043 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -2 _diffrn_reflns_limit_k_max 58 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 3140 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 70.57 _diffrn_reflns_theta_min 2.78 _diffrn_standards_decay_% 1.41 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .496 _exptl_absorpt_correction_T_max .999 _exptl_absorpt_correction_T_min .882 _exptl_absorpt_correction_type '\y scans' _exptl_absorpt_process_details '(North,Phillips & Mathews,1968)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.037 _exptl_crystal_density_meas ? _exptl_crystal_description plate _exptl_crystal_F_000 616.00 _exptl_crystal_size_max .8 _exptl_crystal_size_mid .4 _exptl_crystal_size_min .02 _refine_diff_density_max .13 _refine_diff_density_min -.21 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 1.362 _refine_ls_goodness_of_fit_ref 1.459 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 180 _refine_ls_number_reflns 1335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all .0689 _refine_ls_R_factor_gt .0435 _refine_ls_shift/esd_mean .0000 _refine_ls_shift/su_max .0004 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all .0615 _refine_ls_wR_factor_ref .0541 _reflns_number_gt 1335 _reflns_number_total 1929 _reflns_threshold_expression I>2.0\s(I) _cod_data_source_file bj1023.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 1744.0(10) _cod_original_sg_symbol_H-M 'P 21 21 21 ' _cod_original_formula_sum 'C17 H36 O2 ' _cod_database_code 2011931 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_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 .089(2) .0396(7) .0634(9) -.0068(9) .0030(10) -.0031(7) O2 .0930(10) .0346(7) .0900(10) .0019(8) -.0260(10) -.0007(7) C1 .094(2) .0385(10) .068(2) -.0040(10) .0080(10) .0090(10) C2 .086(2) .0419(10) .0510(10) .0030(10) -.005(2) .0036(9) C3 .0590(10) .0372(9) .0550(10) .0005(10) -.0020(10) -.0007(9) C4 .0560(10) .0384(9) .0540(10) -.0001(10) -.003(2) -.0029(8) C5 .0540(10) .0370(9) .0560(10) .0011(9) -.001(2) -.0021(8) C6 .0500(10) .0371(9) .0590(10) -.0002(9) -.0030(10) -.0042(8) C7 .0510(10) .0361(9) .0610(10) .0017(9) -.002(2) -.0027(9) C8 .0520(10) .0359(9) .0590(10) .0002(9) -.0010(10) -.0023(9) C9 .0520(10) .0362(9) .0600(10) .0010(10) -.0030(10) -.0008(9) C10 .0530(10) .0362(9) .0590(10) .0000(10) -.0020(10) -.0014(9) C11 .0510(10) .0360(9) .0590(10) .0012(9) -.001(2) -.0005(9) C12 .0530(10) .0358(9) .0590(10) .0007(10) -.0010(10) .0008(8) C13 .0510(10) .0366(9) .0580(10) .0014(9) -.002(2) .0006(8) C14 .0530(10) .0356(9) .0610(10) -.0011(9) .000(2) .0008(8) C15 .0540(10) .0371(9) .0600(10) .0014(10) -.001(2) .0006(9) C16 .0590(10) .0351(9) .0640(10) .0012(10) -.003(2) .0026(9) C17 .061(2) .0365(9) .0690(10) .0022(10) -.0040(10) .0005(9) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 .0537(3) -.22814(3) .1416(4) .0639(5) Uani d . . 1.00 O2 .0643(3) .22311(3) .5720(4) .0726(6) Uani d . . 1.00 C1 -.0039(4) -.22534(4) .4087(5) .0667(8) Uani d . . 1.00 C2 .0520(4) -.19783(4) .5280(5) .0596(6) Uani d . . 1.00 C3 -.0346(3) -.17231(4) .4006(4) .0506(6) Uani d . . 1.00 C4 .0377(3) -.14503(4) .5136(4) .0496(6) Uani d . . 1.00 C5 -.0426(3) -.11891(4) .3896(4) .0491(6) Uani d . . 1.00 C6 .0368(3) -.09195(4) .5020(5) .0487(6) Uani d . . 1.00 C7 -.0424(3) -.06553(4) .3802(5) .0493(6) Uani d . . 1.00 C8 .0384(3) -.03881(4) .4937(4) .0487(6) Uani d . . 1.00 C9 -.0411(3) -.01218(4) .3756(4) .0495(5) Uani d . . 1.00 C10 .0394(3) .01444(4) .4918(4) .0494(6) Uani d . . 1.00 C11 -.0401(3) .04115(4) .3767(5) .0485(6) Uani d . . 1.00 C12 .0396(3) .06759(4) .4963(5) .0491(6) Uani d . . 1.00 C13 -.0402(3) .09456(4) .3862(4) .0488(6) Uani d . . 1.00 C14 .0403(3) .12079(4) .5101(5) .0500(6) Uani d . . 1.00 C15 -.0388(3) .14802(4) .4053(4) .0504(6) Uani d . . 1.00 C16 .0472(4) .17350(4) .5363(5) .0528(6) Uani d . . 1.00 C17 -.0281(4) .20100(4) .4375(5) .0552(7) Uani d . . 1.00 H1a -.1354 -.2269 .4159 .0800 Uiso calc C1 . 1.00 H1b .0506 -.2400 .5087 .0800 Uiso calc C1 . 1.00 H1o .170(4) -.2260(6) .144(7) .090(10) Uiso d . . 1.00 H2a .0171 -.1980 .7085 .0715 Uiso calc C2 . 1.00 H2b .1832 -.1962 .5144 .0715 Uiso calc C2 . 1.00 H2o .025(5) .2378(6) .488(8) .120(10) Uiso d . . 1.00 H3a -.0081 -.1727 .2173 .0607 Uiso calc C3 . 1.00 H3b -.1653 -.1730 .4264 .0607 Uiso calc C3 . 1.00 H4a .0095 -.1447 .6964 .0595 Uiso calc C4 . 1.00 H4b .1687 -.1446 .4903 .0595 Uiso calc C4 . 1.00 H5a -.0176 -.1194 .2059 .0589 Uiso calc C5 . 1.00 H5b -.1732 -.1189 .4173 .0589 Uiso calc C5 . 1.00 H6a .0119 -.0916 .6858 .0584 Uiso calc C6 . 1.00 H6b .1674 -.0920 .4741 .0584 Uiso calc C6 . 1.00 H7a -.0177 -.0659 .1963 .0592 Uiso calc C7 . 1.00 H7b -.1729 -.0654 .4084 .0592 Uiso calc C7 . 1.00 H8a .0148 -.0386 .6778 .0584 Uiso calc C8 . 1.00 H8b .1687 -.0389 .4638 .0584 Uiso calc C8 . 1.00 H9a -.0167 -.0123 .1916 .0594 Uiso calc C9 . 1.00 H9b -.1716 -.0121 .4042 .0594 Uiso calc C9 . 1.00 H10a .0159 .0144 .6760 .0592 Uiso calc C10 . 1.00 H10b .1698 .0144 .4619 .0592 Uiso calc C10 . 1.00 H11a -.0154 .0413 .1929 .0582 Uiso calc C11 . 1.00 H11b -.1706 .0411 .4049 .0582 Uiso calc C11 . 1.00 H12a .0164 .0672 .6805 .0590 Uiso calc C12 . 1.00 H12b .1699 .0676 .4660 .0590 Uiso calc C12 . 1.00 H13a -.0160 .0951 .2023 .0586 Uiso calc C13 . 1.00 H13b -.1706 .0945 .4150 .0586 Uiso calc C13 . 1.00 H14a .0172 .1201 .6943 .0600 Uiso calc C14 . 1.00 H14b .1705 .1208 .4796 .0600 Uiso calc C14 . 1.00 H15a -.0159 .1490 .2212 .0605 Uiso calc C15 . 1.00 H15b -.1690 .1482 .4362 .0605 Uiso calc C15 . 1.00 H16a .0243 .1724 .7204 .0634 Uiso calc C16 . 1.00 H16b .1773 .1731 .5052 .0634 Uiso calc C16 . 1.00 H17a -.1578 .2020 .4709 .0662 Uiso calc C17 . 1.00 H17b -.0064 .2026 .2535 .0662 Uiso calc C17 . 1.00 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C .018 .009 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H .000 .000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O .049 .032 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -1 -5 -1 0 -6 -1 0 -8 -1 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 C1 C2 1_555 1_555 1_555 112.8(2) yes C1 C2 C3 1_555 1_555 1_555 115.0(2) yes C2 C3 C4 1_555 1_555 1_555 112.9(2) yes C3 C4 C5 1_555 1_555 1_555 114.9(2) yes C4 C5 C6 1_555 1_555 1_555 113.5(2) yes C5 C6 C7 1_555 1_555 1_555 114.2(2) yes C6 C7 C8 1_555 1_555 1_555 113.6(2) yes C7 C8 C9 1_555 1_555 1_555 114.2(2) yes C8 C9 C10 1_555 1_555 1_555 113.9(2) yes C9 C10 C11 1_555 1_555 1_555 114.3(2) yes C10 C11 C12 1_555 1_555 1_555 113.8(2) yes C11 C12 C13 1_555 1_555 1_555 114.6(2) yes C12 C13 C14 1_555 1_555 1_555 113.8(2) yes C13 C14 C15 1_555 1_555 1_555 114.8(2) yes C14 C15 C16 1_555 1_555 1_555 112.4(2) yes C15 C16 C17 1_555 1_555 1_555 114.0(2) yes O2 C17 C16 1_555 1_555 1_555 108.6(2) yes 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_555 1_555 1.424(3) yes O2 C17 1_555 1_555 1.423(3) yes C1 C2 1_555 1_555 1.501(3) yes C2 C3 1_555 1_555 1.514(3) yes C3 C4 1_555 1_555 1.516(3) yes C4 C5 1_555 1_555 1.512(3) yes C5 C6 1_555 1_555 1.520(3) yes C6 C7 1_555 1_555 1.517(3) yes C7 C8 1_555 1_555 1.516(3) yes C8 C9 1_555 1_555 1.518(3) yes C9 C10 1_555 1_555 1.517(3) yes C10 C11 1_555 1_555 1.515(3) yes C11 C12 1_555 1_555 1.514(3) yes C12 C13 1_555 1_555 1.517(3) yes C13 C14 1_555 1_555 1.517(3) yes C14 C15 1_555 1_555 1.516(3) yes C15 C16 1_555 1_555 1.519(3) yes C16 C17 1_555 1_555 1.507(3) yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag O1 C1 C2 C3 1_555 1_555 1_555 1_555 63.3(3) yes O2 C17 C16 C15 1_555 1_555 1_555 1_555 -179.3(2) yes loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 15232793