#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007334.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2007334 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 879 _journal_page_last 882 _publ_section_title ; Racemic Ethyl 4-(2-Fluorophenyl)-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline- 3-carboxylate ; loop_ _publ_author_name 'Linden, Anthony' '\,Safak, Cihat' '\,Sim\,sek, Rahime' _chemical_formula_moiety 'C21 H24 F N O3' _chemical_formula_sum 'C21 H24 F N O3' _chemical_formula_weight 357.41 _chemical_melting_point 487 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.9500(12) _cell_length_b 12.2333(9) _cell_length_c 7.1453(6) _cell_angle_alpha 90.242(7) _cell_angle_beta 106.042(7) _cell_angle_gamma 85.257(8) _cell_volume 916.55(14) _cell_formula_units_Z 2 _cell_measurement_temperature 173.0(10) _exptl_crystal_density_diffrn 1.295 _diffrn_ambient_temperature 173.0(10) 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 F1 .77451(11) .71201(11) .07651(17) .0565(3) Uani d . 1 . . F O1 .76058(13) .40618(9) .6011(2) .0454(3) Uani d . 1 . . O O2 .79170(10) .49734(8) .34898(15) .0309(2) Uani d . 1 . . O O5 .47629(10) .78894(9) .01715(14) .0344(2) Uani d . 1 . . O N1 .52488(11) .69412(11) .66912(16) .0291(3) Uani d . 1 . . N C2 .60289(12) .59994(11) .66184(18) .0246(2) Uani d . 1 . . C C3 .65542(11) .58697(10) .51053(17) .0213(2) Uani d . 1 . . C C4 .63685(11) .67791(10) .35712(17) .0202(2) Uani d . 1 . . C C4a .51850(11) .75359(10) .35175(17) .0205(2) Uani d . 1 . . C C5 .44811(11) .80937(10) .16997(18) .0221(2) Uani d . 1 . . C C6 .33226(12) .89041(10) .16546(19) .0241(2) Uani d . 1 . . C C7 .33611(14) .93080(12) .3702(2) .0308(3) Uani d . 1 . . C C8 .36098(14) .83874(14) .5209(2) .0329(3) Uani d . 1 . . C C8a .47318(12) .76234(11) .51101(18) .0242(2) Uani d . 1 . . C C9 .61549(16) .52081(14) .8279(2) .0333(3) Uani d . 1 . . C C10 .73777(12) .48735(10) .49674(19) .0253(2) Uani d . 1 . . C C11 .88221(18) .40655(13) .3302(3) .0397(4) Uani d . 1 . . C C12 .94707(18) .44011(17) .1833(3) .0447(4) Uani d . 1 . . C C13 .75488(12) .74179(10) .3933(2) .0261(3) Uani d . 1 . . C C14 .81847(14) .75433(13) .2520(3) .0386(4) Uani d . 1 . . C C15 .92802(17) .80936(17) .2846(4) .0584(6) Uani d . 1 . . C C16 .97668(16) .85484(14) .4646(4) .0633(7) Uani d . 1 . . C C17 .91591(16) .84543(14) .6085(4) .0550(6) Uani d . 1 . . C C18 .80590(14) .78910(12) .5735(3) .0379(4) Uani d . 1 . . C H18 .765(2) .7899(17) .684(3) .045 Uiso d . 1 . . H C19 .33078(18) .98959(14) .0346(3) .0423(4) Uani d . 1 . . C C20 .21304(14) .82946(15) .0800(3) .0372(3) Uani d . 1 . . C H1 .507(2) .7103(17) .776(3) .048(6) Uiso d . 1 . . H H4 .6263(15) .6439(13) .231(2) .022(4) Uiso d . 1 . . H H15 .959(3) .814(3) .179(5) .089(9) Uiso d . 1 . . H H16 1.051(3) .893(2) .494(4) .085(9) Uiso d . 1 . . H H17 .949(2) .8780(19) .736(3) .055(6) Uiso d . 1 . . H H71 .404(2) .9821(17) .409(3) .040(5) Uiso d . 1 . . H H72 .2535(19) .9744(16) .366(3) .041(5) Uiso d . 1 . . H H81 .285(2) .7942(17) .498(3) .046(5) Uiso d . 1 . . H H82 .380(2) .8672(18) .653(3) .048(5) Uiso d . 1 . . H H91 .673(4) .539(3) .935(5) .106(11) Uiso d . 1 . . H H92 .628(3) .444(3) .803(5) .112(12) Uiso d . 1 . . H H93 .533(4) .533(3) .870(6) .131(13) Uiso d . 1 . . H H111 .832(2) .3495(18) .285(3) .045(5) Uiso d . 1 . . H H112 .948(2) .391(2) .464(4) .067(7) Uiso d . 1 . . H H121 1.010(2) .379(2) .172(4) .065(7) Uiso d . 1 . . H H122 .988(3) .509(2) .225(4) .073(8) Uiso d . 1 . . H H123 .890(3) .454(2) .055(4) .081(8) Uiso d . 1 . . H H191 .255(2) 1.0438(19) .035(3) .052(6) Uiso d . 1 . . H H192 .323(2) .965(2) -.100(4) .064(7) Uiso d . 1 . . H H193 .410(2) 1.030(2) .095(3) .060(7) Uiso d . 1 . . H H201 .211(2) .809(2) -.047(4) .062(7) Uiso d . 1 . . H H202 .213(2) .7628(19) .161(3) .054(6) Uiso d . 1 . . H H203 .137(2) .886(2) .066(3) .061(7) Uiso d . 1 . . 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 F1 .0533(6) .0774(8) .0492(6) -.0050(6) .0314(5) .0113(5) O1 .0532(7) .0312(5) .0587(7) .0095(5) .0303(6) .0193(5) O2 .0386(5) .0250(5) .0314(5) .0086(4) .0169(4) .0030(4) O5 .0401(6) .0400(6) .0239(5) .0139(4) .0149(4) .0057(4) N1 .0284(5) .0414(7) .0183(5) .0059(5) .0102(4) .0019(4) C2 .0220(5) .0308(6) .0202(5) -.0028(4) .0046(4) .0015(4) C3 .0195(5) .0229(5) .0216(5) -.0023(4) .0055(4) .0008(4) C4 .0178(5) .0220(5) .0219(5) -.0001(4) .0076(4) .0010(4) C4a .0172(5) .0235(5) .0214(5) .0003(4) .0067(4) -.0007(4) C5 .0204(5) .0228(5) .0239(5) .0008(4) .0081(4) .0010(4) C6 .0211(5) .0240(5) .0272(6) .0022(4) .0079(4) .0027(4) C7 .0271(6) .0305(7) .0342(7) .0050(5) .0096(5) -.0055(5) C8 .0286(6) .0452(8) .0255(6) .0105(6) .0125(5) -.0010(6) C8a .0203(5) .0312(6) .0209(5) .0018(4) .0067(4) -.0011(4) C9 .0373(8) .0398(8) .0229(6) -.0045(6) .0083(5) .0069(5) C10 .0253(6) .0223(5) .0289(6) -.0017(4) .0085(5) .0018(4) C11 .0485(9) .0280(7) .0465(9) .0117(6) .0236(7) .0010(6) C12 .0390(8) .0498(10) .0470(9) .0154(7) .0199(7) .0046(8) C13 .0175(5) .0193(5) .0415(7) .0020(4) .0093(5) .0056(5) C14 .0273(7) .0366(7) .0556(10) .0032(6) .0193(7) .0175(7) C15 .0305(8) .0472(10) .1037(18) .0023(7) .0302(10) .0327(11) C16 .0206(7) .0289(8) .135(2) -.0035(6) .0126(10) .0171(10) C17 .0245(7) .0269(7) .1009(17) -.0007(6) -.0033(9) -.0115(9) C18 .0228(6) .0261(6) .0590(10) .0009(5) .0025(6) -.0071(6) C19 .0472(9) .0326(7) .0526(10) .0133(7) .0276(8) .0164(7) C20 .0233(6) .0473(9) .0383(8) -.0043(6) .0035(6) -.0041(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag F1 C14 . 1.332(2) yes O1 C10 . 1.2113(16) yes O2 C10 . 1.3549(16) yes O2 C11 . 1.4572(17) yes O5 C5 . 1.2334(15) yes N1 C8a . 1.3673(16) yes N1 C2 . 1.3860(17) yes N1 H1 . .86(2) ? C2 C3 . 1.3610(17) yes C2 C9 . 1.5037(18) ? C3 C10 . 1.4745(17) yes C3 C4 . 1.5265(16) yes C4 C4a . 1.5207(16) yes C4 C13 . 1.5260(17) yes C4 H4 . .974(16) ? C4a C8a . 1.3619(16) yes C4a C5 . 1.4540(17) yes C5 C6 . 1.5372(17) yes C6 C19 . 1.531(2) ? C6 C7 . 1.5326(19) yes C6 C20 . 1.533(2) ? C7 C8 . 1.517(2) yes C7 H71 . .99(2) ? C7 H72 . 1.00(2) ? C8 C8a . 1.4986(18) yes C8 H81 . 1.01(2) ? C8 H82 . .98(2) ? C9 H91 . .89(4) ? C9 H92 . .96(4) ? C9 H93 . 1.03(4) ? C11 C12 . 1.497(2) ? C11 H111 . .93(2) ? C11 H112 . 1.03(3) ? C12 H121 . .99(3) ? C12 H122 . .99(3) ? C12 H123 . .96(3) ? C13 C14 . 1.391(2) ? C13 C18 . 1.398(2) ? C14 C15 . 1.387(2) ? C15 C16 . 1.383(4) ? C15 H15 . .91(3) ? C16 C17 . 1.380(4) ? C16 H16 . .94(3) ? C17 C18 . 1.399(2) ? C17 H17 . .98(2) ? C18 H18 . 1.01(2) ? C19 H191 . 1.02(2) ? C19 H192 . .98(3) ? C19 H193 . 1.02(3) ? C20 H201 . .93(3) ? C20 H202 . 1.00(2) ? C20 H203 . 1.02(2) ? _cod_database_code 2007334