#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007198.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_2007198 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _publ_section_title ; The (1S,9aR) and (1S,9aS) Relative Configurations of 3-Fluoro-1,9a-dihydro-1-phenyl-1,2-bis(trifluoromethyl)-4H-quinolizin-4-one ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Swenson, Dale C.' 'Yamamoto, Michiharu' 'Burton, Donald J.' _chemical_formula_moiety 'C17 H10 F7 N O' _chemical_formula_sum 'C17 H10 F7 N O' _chemical_formula_weight 377.26 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.533(2) _cell_length_b 10.306(3) _cell_length_c 20.139(5) _cell_angle_alpha 90.00 _cell_angle_beta 95.24(2) _cell_angle_gamma 90.00 _cell_volume 1557.0(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.609 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0379 _refine_ls_wR_factor_obs .0969 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .6635(2) -.1996(2) .37095(7) .0411(4) Uani d . 1 . C C2 .7840(2) -.0840(2) .35939(9) .0480(4) Uani d . 1 . C C3 .8094(2) .0077(2) .40535(10) .0530(5) Uani d . 1 . C F3 .8993(2) .11686(12) .39455(8) .0801(4) Uani d . 1 . F C4 .7705(2) -.0028(2) .47620(9) .0492(5) Uani d . 1 . C O4 .8308(2) .07524(15) .51793(8) .0682(4) Uani d . 1 . O N .6793(2) -.11206(15) .49061(7) .0442(4) Uani d . 1 . N C5 .6629(3) -.1410(2) .55815(9) .0576(5) Uani d . 1 . C H5 .7181 -.0872 .59088 .069 Uiso calc R 1 . H C6 .5710(3) -.2428(3) .57646(10) .0698(6) Uani d . 1 . C H6 .5594 -.2583 .62135 .084 Uiso calc R 1 . H C7 .4899(3) -.3286(2) .52656(11) .0673(6) Uani d . 1 . C H7 .4340 -.4038 .53947 .081 Uiso calc R 1 . H C8 .4932(3) -.3025(2) .46266(10) .0578(5) Uani d . 1 . C H8 .4485 -.3643 .43188 .069 Uiso calc R 1 . H C9 .5655(2) -.1783(2) .43686(8) .0425(4) Uani d . 1 . C H9 .4632 -.1214 .42496 .051 Uiso calc R 1 . H C10 .5082(3) -.1943(2) .31429(10) .0606(5) Uani d . 1 . C F10A .5567(2) -.2278(2) .25467(6) .0853(5) Uani d . 1 . F F10B .3716(2) -.27076(14) .32569(6) .0777(4) Uani d . 1 . F F10C .4423(2) -.07343(14) .30811(6) .0803(4) Uani d . 1 . F C11 .8802(3) -.0715(3) .29602(11) .0687(6) Uani d . 1 . C F11A .9004(2) -.1847(2) .26625(7) .0907(5) Uani d . 1 . F F11B 1.0422(2) -.0220(2) .30857(8) .1045(6) Uani d . 1 . F F11C .7913(2) .0055(2) .25165(8) .1140(6) Uani d . 1 . F C12 .7680(2) -.3276(2) .37366(7) .0405(4) Uani d . 1 . C C13 .9290(2) -.3312(2) .41361(9) .0476(4) Uani d . 1 . C H13 .9719 -.2564 .43540 .057 Uiso calc R 1 . H C14 1.0252(3) -.4453(2) .42106(10) .0581(5) Uani d . 1 . C H14 1.1320 -.4468 .44813 .070 Uiso calc R 1 . H C15 .9643(3) -.5571(2) .38870(11) .0615(5) Uani d . 1 . C H15 1.0300 -.6335 .39356 .074 Uiso calc R 1 . H C16 .8062(3) -.5542(2) .34941(10) .0603(5) Uani d . 1 . C H16 .7646 -.6292 .32747 .072 Uiso calc R 1 . H C17 .7080(3) -.4415(2) .34198(9) .0527(5) Uani d . 1 . C H17 .6002 -.4415 .31547 .063 Uiso calc R 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 C1 .0423(8) .0459(11) .0345(7) .0006(7) .0008(6) -.0010(7) C2 .0483(9) .0480(12) .0483(9) .0062(8) .0074(7) .0097(8) C3 .0474(9) .0364(12) .0759(13) -.0005(8) .0102(8) .0089(9) F3 .0811(9) .0435(8) .1186(11) -.0116(6) .0244(8) .0107(7) C4 .0425(8) .0409(12) .0642(11) .0047(8) .0037(8) -.0114(9) O4 .0598(8) .0548(10) .0891(10) -.0033(7) .0024(7) -.0307(8) N .0468(8) .0428(9) .0431(7) .0015(7) .0041(6) -.0074(6) C5 .0629(11) .0684(15) .0409(9) .0107(10) .0018(8) -.0104(9) C6 .0841(15) .079(2) .0481(11) .0059(13) .0178(10) .0104(11) C7 .0807(14) .0563(14) .0694(13) -.0059(12) .0319(11) .0031(11) C8 .0631(12) .0545(14) .0589(11) -.0150(10) .0226(9) -.0110(9) C9 .0398(8) .0454(11) .0424(8) .0000(7) .0047(6) -.0054(7) C10 .0577(11) .073(2) .0486(10) .0090(11) -.0074(8) -.0028(10) F10A .0958(10) .1181(12) .0388(6) .0182(9) -.0112(6) -.0083(7) F10B .0539(7) .0959(10) .0791(8) -.0084(7) -.0165(6) -.0130(8) F10C .0770(8) .0840(10) .0751(8) .0261(7) -.0186(6) .0088(7) C11 .0754(14) .072(2) .0622(12) .0071(12) .0228(10) .0204(12) F11A .1170(12) .0953(11) .0668(8) .0081(9) .0464(8) .0031(8) F11B .0820(10) .1320(14) .1062(11) -.0215(10) .0457(8) .0083(10) F11C .1369(14) .1274(14) .0820(10) .0390(12) .0344(9) .0611(10) C12 .0430(8) .0440(11) .0349(7) -.0008(7) .0062(6) -.0029(7) C13 .0471(9) .0404(11) .0542(10) -.0014(8) -.0008(7) -.0030(8) C14 .0497(10) .0549(14) .0683(12) .0018(9) -.0017(8) .0056(10) C15 .0657(13) .0443(13) .0763(13) .0076(10) .0165(10) .0002(10) C16 .0716(13) .0464(13) .0638(12) -.0035(10) .0105(10) -.0164(10) C17 .0558(10) .0546(13) .0473(9) -.0034(9) .0022(8) -.0126(9) 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 C1 C2 . 1.529(3) yes C1 C12 . 1.535(2) yes C1 C10 . 1.558(2) yes C1 C9 . 1.592(2) yes C2 C3 . 1.325(3) yes C2 C11 . 1.529(3) yes C3 F3 . 1.341(2) yes C3 C4 . 1.486(3) yes C4 O4 . 1.220(2) yes C4 N . 1.364(2) yes N C5 . 1.409(2) yes N C9 . 1.484(2) yes C5 C6 . 1.328(3) yes C5 H5 . .93 ? C6 C7 . 1.433(3) yes C6 H6 . .93 ? C7 C8 . 1.317(3) yes C7 H7 . .93 ? C8 C9 . 1.503(3) yes C8 H8 . .93 ? C9 H9 . .98 ? C10 F10A . 1.332(2) yes C10 F10B . 1.333(2) yes C10 F10C . 1.343(3) yes C11 F11B . 1.326(3) yes C11 F11A . 1.327(3) yes C11 F11C . 1.329(3) yes C12 C17 . 1.392(3) yes C12 C13 . 1.393(2) yes C13 C14 . 1.383(3) yes C13 H13 . .93 ? C14 C15 . 1.381(3) yes C14 H14 . .93 ? C15 C16 . 1.369(3) yes C15 H15 . .93 ? C16 C17 . 1.379(3) yes C16 H16 . .93 ? C17 H17 . .93 ?