#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000321.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_2000321 loop_ _publ_author_name 'De Ridder, D. J. A.' 'Schenk, H.' _publ_section_title ; Crystal studies of musk compounds. III. Structures of 6-acetyl-1,1,2,3,3,5-hexamethylindan (musk phantolid) (I) and 6-acetyl-3-isopropyl-1,1,3,5-tetramethylindan (II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1044 _journal_page_last 1047 _journal_paper_doi 10.1107/S0108270190010435 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C17 H24 O' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _audit_creation_method 'IUCr CIFGEN early version' _cell_angle_alpha 90 _cell_angle_beta 99.135(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.3130(7) _cell_length_b 14.292(2) _cell_length_c 10.6086(8) _cell_volume 1543.8(3) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54184 _exptl_crystal_density_diffrn 1.05 _exptl_crystal_F_000 536 _cod_data_source_file mu0214.cif _cod_data_source_block mu0214a _cod_depositor_comments ; Updating space group information and adding the symmetry operation list. Antanas Vaitkus, 2018-06-15 ; _cod_original_sg_symbol_H-M P21/c _cod_original_formula_sum 'C17 H24 O1' _cod_database_code 2000321 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .6409(3) .6206(2) .1572(3) .064(2) C(2) .6107(4) .5587(3) .2688(4) .099(3) C(3) .7118(3) .4778(2) .2883(3) .065(2) C(4) .8183(3) .4020(2) .1063(2) .054(2) C(5) .8444(3) .4074(2) -.0192(2) .053(2) C(6) .8049(3) .4875(2) -.0930(2) .058(2) C(7) .7401(3) .5586(2) -.0383(3) .061(2) C(8) .7130(3) .5513(2) .0846(2) .053(2) C(9) .7519(3) .4733(2) .1573(2) .051(2) C(10) .5108(4) .6525(3) .0770(4) .095(3) C(11) .7241(4) .7076(2) .1921(4) .094(3) C(12) .5820(5) .6095(3) .3867(4) .123(4) C(13) .6452(5) .3871(3) .3209(4) .115(3) C(14) .8344(5) .4961(4) .3883(3) .117(3) C(15) .9098(3) .3254(2) -.0707(3) .068(2) C(16) .9876(4) .2598(2) .0207(4) .089(2) C(17) .8288(4) .5003(3) -.2292(3) .096(3) O(1) .8999(3) .3109(2) -.1839(2) .112(2) H(2) .5114 .5291 .2440 .24(2) H(4) .845(3) .343(2) .160(2) .066(8) H(7) .719(3) .617(2) -.087(3) .073(8) H(101) .465(3) .597(2) .054(3) .100(10) H(102) .470(3) .695(2) .140(3) .100(10) H(103) .532(4) .692(3) -.013(4) .16(2) H(111) .681(4) .756(3) .253(4) .140(10) H(112) .814(4) .687(3) .253(4) .140(10) H(113) .733(3) .745(2) .106(3) .090(10) H(121) .662(5) .639(4) .421(5) .22(2) H(122) .519(4) .664(3) .360(4) .150(10) H(123) .570(5) .572(3) .465(4) .17(2) H(131) .623(4) .398(2) .398(3) .120(10) H(132) .555(4) .386(3) .244(4) .140(10) H(133) .717(7) .327(5) .328(6) .27(3) H(141) .878(5) .570(4) .366(5) .19(2) H(142) .804(4) .499(3) .473(4) .130(10) H(143) .880(5) .427(3) .402(5) .19(2) H(161) 1.044(4) .297(3) .095(4) .15(2) H(162) .932(4) .218(3) .072(3) .130(10) H(163) 1.034(3) .213(2) -.018(3) .110(10) H(171) .914(4) .472(3) -.234(4) .15(2) H(172) .783(5) .450(3) -.289(5) .18(2) H(173) .799(4) .562(3) -.268(4) .140(10) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 1378751