data_2010343 _journal_name_full 'Acta Crystallographica' _journal_year 1994 _journal_volume C50 _journal_page_first 1962 _journal_page_last 1966 _publ_section_title ; Crystal Studies of Musk Compounds^1^. XIII. Molecular Structures of 6-Formyl-1,1,2,4,4,7-hexamethyltetralin (1) and 6-Formyl-1,1,4,4,5,7-hexamethyltetralin (2) ; loop_ _publ_author_name 'De Ridder, Dirk J.A.' 'Fraanje, Jan' 'Goubitz, Kees' 'Schenk, Henk' _chemical_formula_moiety 'C17 H24 O' _chemical_formula_sum 'C17 H24 O' _chemical_formula_weight 244.38 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 8.616(3) _cell_length_b 10.435(2) _cell_length_c 16.162(4) _cell_angle_alpha 90.00000 _cell_angle_beta 90.63(3) _cell_angle_gamma 90.00000 _cell_volume 1453.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 245.0(10) _exptl_crystal_density_diffrn 1.115 _diffrn_ambient_temperature 245 _refine_ls_R_factor_obs .064 _refine_ls_wR_factor_obs .084 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 C1 -.0120(4) .8032(3) .2876(2) .043(2) Uani ? ? C2 .0859(5) .9269(4) .2841(3) .056(2) Uani ? ? C3 .1482(5) .9657(4) .3670(3) .059(3) Uani ? ? C4 .2576(4) .8689(3) .4068(2) .043(2) Uani ? ? C5 .2556(4) .6352(4) .4443(2) .046(2) Uani ? ? C6 .2037(4) .5090(3) .4408(2) .048(2) Uani ? ? C7 .0796(4) .4796(3) .3881(2) .047(2) Uani ? ? C8 .0156(4) .5765(4) .3412(2) .045(2) Uani ? ? C9 .0697(4) .7045(3) .3434(2) .038(2) Uani ? ? C10 .1919(4) .7346(3) .3976(2) .037(2) Uani ? ? C11 -.0270(6) .7503(5) .1994(3) .069(3) Uani ? ? C12 -.1747(5) .8268(5) .3218(3) .065(3) Uani ? ? C13 .0019(6) 1.0396(5) .2420(3) .072(3) Uani ? ? C14 .4195(5) .8741(4) .3694(3) .059(3) Uani ? ? C15 .2739(7) .9059(5) .4992(3) .071(3) Uani ? ? C16 .2836(9) .4135(6) .4911(4) .085(4) Uani ? ? C18 .0128(7) .3451(4) .3817(3) .074(3) Uani ? ? O1A .2976(9) .3015(5) .4870(4) .085(4) Uani ? ? O1B .368(1) .427(1) .5383(9) .108(9) Uani ? ? H2 .197(4) .902(6) .258(4) .14(2) Uiso calc C2 H31 .204(5) 1.058(3) .362(3) .10(2) Uiso calc C3 H32 .038(5) .967(7) .400(4) .15(3) Uiso calc C3 H5 .346(3) .653(3) .484(2) .038(9) Uiso calc C5 H8 -.070(4) .555(4) .298(2) .06(1) Uiso calc C8 H111 -.064(6) .824(4) .156(3) .10(2) Uiso calc C11 H112 .082(4) .719(4) .177(3) .08(1) Uiso calc C11 H113 -.118(5) .676(4) .199(3) .12(2) Uiso calc C11 H121 -.160(6) .863(5) .384(2) .10(2) Uiso calc C12 H122 -.244(4) .884(4) .281(2) .08(1) Uiso calc C12 H123 -.238(5) .741(3) .322(3) .08(1) Uiso calc C12 H131 -.089(4) 1.074(4) .279(3) .09(2) Uiso calc C13 H132 .084(5) 1.115(4) .233(3) .11(2) Uiso calc C13 H133 -.052(5) 1.014(4) .184(2) .09(2) Uiso calc C13 H141 .418(5) .846(4) .305(2) .08(1) Uiso calc C14 H142 .470(5) .967(3) .369(3) .08(1) Uiso calc C14 H143 .504(4) .817(4) .401(2) .08(1) Uiso calc C14 H151 .308(6) 1.004(3) .501(3) .10(2) Uiso calc C15 H152 .160(4) .885(4) .524(3) .08(1) Uiso calc C15 H153 .360(5) .848(5) .533(3) .12(2) Uiso calc C15 H16A .32(1) .465(9) .548(4) .06 Uiso calc C16 H16B .195(9) .340(8) .503(6) .06 Uiso calc C16 H181 .089(6) .279(5) .352(4) .15(2) Uiso calc C18 H182 .001(6) .301(5) .441(2) .10(2) Uiso calc C18 H183 -.098(4) .339(6) .348(3) .13(2) Uiso calc C18 Population parameter of O1A = 0.57 . . Population parameter of O1B = 0.43 . . 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 C1 .040(2) .046(2) .042(2) .004(2) -.005(2) -.002(2) C2 .061(3) .049(2) .057(3) .001(2) -.008(2) .011(2) C3 .055(3) .046(2) .075(3) -.001(2) -.009(2) .002(2) C4 .037(2) .045(2) .047(2) -.006(2) -.002(2) -.004(2) C5 .041(2) .055(2) .043(2) .005(2) -.005(2) .000(2) C6 .057(2) .045(2) .043(2) .007(2) .010(2) .007(2) C7 .055(2) .039(2) .049(2) -.003(2) .017(2) .002(2) C8 .039(2) .049(2) .047(2) -.006(2) .002(2) -.004(2) C9 .034(2) .040(2) .038(2) .0020(10) .0070(10) -.0010(10) C10 .031(2) .042(2) .037(2) .0020(10) .0040(10) -.0030(10) C11 .089(4) .075(3) .042(2) .017(3) -.014(2) -.005(2) C12 .042(2) .074(3) .078(3) .014(2) .000(2) .007(3) C13 .086(4) .056(3) .073(3) .006(3) -.014(3) .019(2) C14 .042(2) .060(3) .075(3) -.009(2) .005(2) .002(2) C15 .086(4) .071(3) .057(3) -.017(3) .003(3) -.021(2) C16 .118(5) .076(4) .063(3) .019(3) -.004(3) .017(3) C18 .094(4) .042(2) .086(4) -.014(2) .023(3) .000(2) O1A .118(5) .047(3) .089(4) .027(3) .003(4) .023(3) O1B .093(8) .120(10) .111(8) .020(6) -.017(7) .042(7) 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 C1 C2 . . 1.543(5) yes C1 C9 . . 1.534(5) yes C1 C11 . . 1.533(6) yes C1 C12 . . 1.533(6) yes C2 C3 . . 1.493(6) yes C2 C13 . . 1.536(7) yes C2 H2 . . 1.08(4) no C3 C4 . . 1.519(6) yes C3 H31 . . 1.08(4) no C3 H32 . . 1.09(5) no C4 C10 . . 1.518(5) yes C4 C14 . . 1.527(5) yes C4 C15 . . 1.548(6) yes C5 C6 . . 1.391(5) yes C5 C10 . . 1.392(5) yes C5 H5 . . 1.02(3) no C6 C7 . . 1.394(5) yes C6 C16 . . 1.455(7) yes C7 C8 . . 1.376(5) yes C7 C18 . . 1.521(6) yes C8 C9 . . 1.415(5) yes C8 H8 . . 1.04(3) no C9 C10 . . 1.398(5) yes C11 H111 . . 1.08(4) no C11 H112 . . 1.06(3) no C11 H113 . . 1.11(4) no C12 H121 . . 1.08(3) no C12 H122 . . 1.08(4) no C12 H123 . . 1.05(4) no C13 H131 . . 1.06(4) no C13 H132 . . 1.07(4) no C13 H133 . . 1.08(4) no C14 H141 . . 1.08(3) no C14 H142 . . 1.07(3) no C14 H143 . . 1.07(4) no C15 H151 . . 1.07(3) no C15 H152 . . 1.09(3) no C15 H153 . . 1.10(5) no C16 O1A . . 1.176(8) yes C16 O1B . . 1.060(10) yes C16 H16A . . 1.10(8) no C16 H16B . . 1.10(8) no C18 H181 . . 1.07(6) no C18 H182 . . 1.07(4) no C18 H183 . . 1.10(4) no