#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007125.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_2007125 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 387 _journal_page_last 389 _publ_section_title ; The Absolute Configuration of cis-(\aS,1S,2R)-2-Methyl-1-(\a-methylbenzylamino)cyclohexanecarboxamide ; loop_ _publ_author_name 'Volk, Franz-Josef' 'Mattern, G\"unter' 'Weckert, Edgar' 'Frahm, August W.' _chemical_formula_sum 'C16 H24 N2 O1' _chemical_formula_weight 260.38 _chemical_melting_point .321E-305 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2y1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z _cell_length_a 6.9730(10) _cell_length_b 7.6780(10) _cell_length_c 14.4720(10) _cell_angle_alpha 90.0 _cell_angle_beta 92.830(3) _cell_angle_gamma 90.0 _cell_volume 773.9(2) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.117 _diffrn_ambient_temperature 293 _refine_ls_R_factor_obs .0361 _refine_ls_wR_factor_obs .0387 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 O1 .4796(2) .6654(3) .02483(9) .0636 Uani N1 .2670(2) .7288(3) .24579(8) .0369 Uani N2 .4123(3) .9054(3) .10410(10) .0572 Uani C2' .1842(3) .9255(4) .40580(10) .0523 Uani C3' .1091(3) .9908(4) .4863(2) .0674 Uani C4' .1685(3) .9269(4) .57070(10) .0657 Uani C5' .3015(3) .7955(4) .57670(10) .0650 Uani C6' .3757(3) .7280(4) .49770(10) .0518 Uani C1' .3175(2) .7910(3) .41100(10) .0377 Uani C\a .4068(2) .7175(3) .32550(10) .0392 Uani C\b .5935(3) .8140(4) .30800(10) .0578 Uani C1 .2971(2) .6259(3) .16130(10) .0357 Uani C2 .0973(3) .5895(4) .11050(10) .0436 Uani C3 -.0194(3) .4526(4) .16130(10) .0579 Uani C4 .0909(4) .2848(4) .18100(10) .0684 Uani C5 .2811(3) .3225(4) .23230(10) .0575 Uani C6 .4008(3) .4509(4) .17840(10) .0460 Uani C8 -.0235(3) .7528(4) .09180(10) .0606 Uani C7 .4077(2) .7348(4) .09120(10) .0409 Uani H1 .162(3) .694(2) .2670(10) .045(5) Uiso H2 .353(3) .951(3) .1580(10) .050(5) Uiso H3 .455(4) .969(4) .051(2) .110(10) Uiso H4 .444(2) .588(2) .3410(10) .039(5) Uiso H2'1 .1422 .9756 .3443 .0532 Uiso H3'1 .0106 1.0855 .4821 .0704 Uiso H4'1 .1152 .9757 .6282 .0661 Uiso H5'1 .3450 .7483 .6387 .0613 Uiso H6'1 .4729 .6322 .5030 .0529 Uiso H\b1 .6838 .8031 .3635 .0597 Uiso H\b2 .5649 .9398 .2959 .0597 Uiso H\b3 .6536 .7621 .2530 .0597 Uiso H21 .1255 .5422 .0482 .0441 Uiso H31 -.0569 .5032 .2214 .0596 Uiso H32 -.1375 .4244 .1221 .0596 Uiso H41 .0127 .2067 .2197 .0692 Uiso H42 .1153 .2256 .1212 .0692 Uiso H51 .2561 .3736 .2941 .0567 Uiso H52 .3542 .2113 .2409 .0567 Uiso H61 .5243 .4731 .2146 .0475 Uiso H62 .4283 .3979 .1174 .0475 Uiso H81 -.1482 .7197 .0595 .0619 Uiso H82 -.0489 .8111 .1518 .0619 Uiso H83 .0475 .8346 .0520 .0619 Uiso 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 O1 .0850(10) .0563(9) .0530(8) -.0120(6) .0381(7) -.0053(7) N1 .0432(7) .0416(8) .0263(6) -.0029(6) .0056(5) .0053(6) N2 .0900(10) .0390(10) .0447(8) .0027(7) .0243(8) -.0013(8) C2' .0680(10) .0520(10) .0371(9) -.0035(8) .0043(8) .0181(9) C3' .0760(10) .072(2) .0550(10) -.0190(10) .0110(10) .0210(10) C4' .0800(10) .079(2) .0393(9) -.0210(10) .0162(9) -.0080(10) C5' .085(2) .080(2) .0295(8) .0000(10) -.0026(8) -.0090(10) C6' .0600(10) .0580(10) .0365(8) .0023(8) -.0068(7) .0041(9) C1' .0455(9) .0368(9) .0306(7) -.0041(7) .0014(6) -.0015(7) C\a .0448(9) .0400(10) .0328(7) -.0027(7) .0007(6) .0069(7) C\b .0460(10) .0720(10) .0560(10) -.0070(10) .0073(8) -.0030(10) C1 .0466(9) .0340(9) .0271(7) -.0023(6) .0074(6) .0034(7) C2 .0496(9) .0530(10) .0285(8) .0000(7) .0039(7) -.0052(8) C3 .0590(10) .0710(10) .0440(9) .0017(9) .0049(8) -.0190(10) C4 .095(2) .0520(10) .0580(10) .0060(10) .0030(10) -.0260(10) C5 .0850(10) .0380(10) .0490(10) .0038(8) -.0017(9) .0040(10) C6 .0600(10) .0370(10) .0413(9) -.0042(7) .0060(8) .0101(8) C8 .0570(10) .078(2) .0460(10) .0110(10) -.0055(8) .0110(10) C7 .0475(9) .0420(10) .0342(8) -.0023(7) .0114(7) -.0001(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 O1 C7 . . 1.228(2) yes N1 C\a . . 1.476(2) yes N1 C1 . . 1.479(2) yes N2 C7 . . 1.323(2) yes C2' C3' . . 1.395(3) no C2' C1' . . 1.389(2) no C3' C4' . . 1.362(3) no C4' C5' . . 1.370(3) no C5' C6' . . 1.380(3) no C6' C1' . . 1.387(2) no C1' C\a . . 1.521(2) yes C\a C\b . . 1.530(3) yes C1 C2 . . 1.568(2) no C1 C6 . . 1.540(2) no C1 C7 . . 1.549(2) no C2 C3 . . 1.538(3) no C2 C8 . . 1.527(3) no C3 C4 . . 1.521(3) no C4 C5 . . 1.515(3) no C5 C6 . . 1.529(3) no N1 H1 . . .86(2) no N2 H2 . . .96(2) no N2 H3 . . .97(3) no C2' H2'1 . . 1.000(2) no C3' H3'1 . . 1.000(3) no C4' H4'1 . . 1.000(2) no C5' H5'1 . . 1.000(2) no C6' H6'1 . . 1.000(2) no C\a H4 . . 1.05(2) no C\b H\b1 . . 1.000(2) no C\b H\b2 . . 1.000(3) no C\b H\b3 . . 1.000(2) no C2 H21 . . 1.000(2) no C3 H31 . . 1.000(2) no C3 H32 . . 1.000(2) no C4 H41 . . 1.000(2) no C4 H42 . . 1.000(2) no C5 H51 . . 1.000(2) no C5 H52 . . 1.000(3) no C6 H61 . . 1.000(2) no C6 H62 . . 1.000(2) no C8 H81 . . 1.000(2) no C8 H82 . . 1.000(2) no C8 H83 . . 1.000(2) no