#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000450.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_2000450 loop_ _publ_author_name 'Singh, P.' 'Levine, S. G.' 'Kasdorf, K.' _publ_section_title ; Structures of 4\b-(nitromethyl)-2\a,6\a-diphenyl-4\a-piperidinol and 4\b-(nitromethyl)-2\b,6\b-diphenyl-4\a-piperidinol ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1996 _journal_page_last 2000 _journal_paper_doi 10.1107/S0108270192003482 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C18 H20 N2 O3' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 68.42(4) _cell_angle_beta 89.46(4) _cell_angle_gamma 79.82(3) _cell_formula_units_Z 2 _cell_length_a 5.573(2) _cell_length_b 11.852(6) _cell_length_c 13.440(7) _cell_volume 811.0(7) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.08 _exptl_crystal_density_diffrn 1.28 _exptl_crystal_F_000 664 _cod_data_source_file cr0293.cif _cod_data_source_block cr0293b _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-14 ; _cod_original_cell_volume 810.9(6) _cod_database_code 2000450 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1) .5824(3) .37870(10) .58700(10) .0770(10) O(2) .1998(3) .3810(2) .59900(10) .0830(10) N(1) .4002(3) .34070(10) .57710(10) .0510(10) C(1) .4239(3) .2388(2) .53540(10) .0430(10) C(2) .2393(3) .26580(10) .44230(10) .0360(10) O(3) -.0011(2) .26130(10) .47890(10) .0480(10) C(3) .3018(3) .16130(10) .40090(10) .0380(10) C(4) .1452(3) .18430(10) .30000(10) .0380(10) N(2) .1785(3) .30300(10) .21900(10) .0400(10) C(5) .0909(3) .40640(10) .25310(10) .0390(10) C(6) .2473(3) .38930(10) .35190(10) .0380(10) C(7) .2153(3) .08150(10) .25870(10) .0360(10) C(8) .4183(3) .0755(2) .19940(10) .0450(10) C(9) .4797(4) -.0185(2) .1611(2) .0540(10) C10 .3405(4) -.1087(2) .1820(2) .0560(10) C11 .1415(4) -.1051(2) .2422(2) .0550(10) C12 .0791(3) -.0111(2) .28050(10) .0450(10) C13 .0993(3) .52820(10) .16310(10) .0380(10) C14 -.0919(4) .6266(2) .1420(2) .0510(10) C15 -.0838(4) .7388(2) .0613(2) .0620(10) C16 .1121(4) .7548(2) -.00020(10) .0550(10) C17 .3041(4) .6587(2) .0205(2) .0650(10) C18 .2972(4) .5461(2) .1017(2) .0600(10) H(1A) .597(3) .2272(15) .5129(14) .063(5) H(1B) .401(3) .1687(14) .5944(12) .052(5) H(103) -.032(4) .3148(18) .5052(16) .083(6) H(3A) .476(3) .1511(14) .3841(12) .039(4) H(3B) .274(3) .0839(14) .4573(13) .048(5) H(4) -.029(3) .1873(14) .3207(12) .048(5) H(1N2) .100(3) .3145(13) .1597(12) .040(4) H(5) -.074(3) .4053(14) .2729(12) .037(4) H(6A) .419(3) .3923(15) .3310(13) .045(5) H(6B) .194(3) .4552(13) .3756(12) .041(4) H(8) .510(3) .1400(16) .1849(14) .057(5) H(9) .621(3) -.0203(17) .1215(15) .061(6) H(10) .387(3) -.1726(15) .1553(14) .058(5) H(11) .051(3) -.1658(17) .2609(15) .062(6) H(12) -.063(3) -.0051(14) .3194(12) .052(5) H(14) -.229(4) .6155(17) .1833(15) .062(6) H(15) -.217(4) .8003(18) .0464(16) .095(7) H(16) .118(3) .8317(14) -.0574(13) .052(5) H(17) .436(4) .6651(19) -.0238(16) .087(6) H(18) .438(4) .4832(18) .1148(16) .091(7) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053343