data_2006441 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1086 _journal_page_last 1088 _publ_section_title ; N-Nitroso-3,3-dimethyl-2-phenyldecahydroquinolin-4-one ; loop_ _publ_author_name 'A.Thiruvalluvar' 'V.Parthasarathi' 'D.Natarajan' 'N.Bhavani' 'Mohan Bhadbhade' _chemical_name_common trans-decahydroquinoline _chemical_formula_moiety 'C17 H22 N2 O2' _chemical_formula_sum 'C17 H22 N2 O2' _chemical_formula_weight 286.37 _chemical_melting_point 372--373 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 7.596(2) _cell_length_b 22.882(11) _cell_length_c 9.311(2) _cell_angle_alpha 90.00 _cell_angle_beta 110.18(2) _cell_angle_gamma 90.00 _cell_volume 1519.0(9) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.252 _diffrn_ambient_temperature 298 _refine_ls_R_factor_obs .0587 _refine_ls_wR_factor_obs .1588 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 O4 .0707(3) .78789(8) -.2969(2) .0657(5) Uani d . 1 . O O11 .2075(3) .97853(8) .1825(2) .0580(5) Uani d . 1 . O N1 .1806(2) .93462(7) -.0291(2) .0382(4) Uani d . 1 . N C2 .1523(3) .87917(9) .0405(2) .0378(5) Uani d . 1 . C C3 .0313(3) .83693(9) -.0840(2) .0402(5) Uani d . 1 . C C4 .1051(3) .83082(9) -.2166(2) .0418(5) Uani d . 1 . C C5 .2072(4) .88474(14) -.4118(3) .0665(8) Uani d . 1 . C C6 .3345(4) .9325(2) -.4326(3) .0763(9) Uani d . 1 . C C7 .2916(4) .99036(15) -.3759(3) .0713(9) Uani d . 1 . C C8 .2972(4) .98748(12) -.2113(3) .0584(7) Uani d . 1 . C C9 .1697(3) .93965(9) -.1900(2) .0412(5) Uani d . 1 . C C10 .2176(3) .88088(10) -.2455(2) .0429(5) Uani d . 1 . C N11 .2048(3) .98380(8) .0493(2) .0477(5) Uani d . 1 . N C21 .3376(3) .85644(9) .1523(2) .0388(5) Uani d . 1 . C C22 .5099(3) .86901(10) .1391(3) .0444(5) Uani d . 1 . C C23 .6748(3) .84968(12) .2465(3) .0574(7) Uani d . 1 . C C24 .6731(4) .81725(11) .3703(3) .0622(7) Uani d . 1 . C C25 .5028(5) .80457(12) .3842(3) .0668(8) Uani d . 1 . C C26 .3389(4) .82364(11) .2780(3) .0555(6) Uani d . 1 . C C31 .0187(3) .77669(11) -.0182(3) .0522(6) Uani d . 1 . C C32 -.1699(3) .86159(12) -.1533(3) .0548(6) Uani d . 1 . C H2 .0824 .8880 .1052 .043 Uiso d . 1 . H H5A .0810 .8916 -.4749 .080 Uiso d . 1 . H H5B .2361 .8468 -.4398 .080 Uiso d . 1 . H H6A .3236 .9340 -.5375 .091 Uiso d . 1 . H H6B .4628 .9233 -.3794 .091 Uiso d . 1 . H H7A .1719 1.0038 -.4392 .086 Uiso d . 1 . H H7B .3725 1.0206 -.3855 .086 Uiso d . 1 . H H8A .4231 .9788 -.1494 .067 Uiso d . 1 . H H8B .2628 1.0242 -.1811 .067 Uiso d . 1 . H H9 .0417 .9478 -.2468 .047 Uiso d . 1 . H H10 .3434 .8728 -.1827 .048 Uiso d . 1 . H H22 .5121 .8920 .0546 .048 Uiso d . 1 . H H23 .7902 .8606 .2358 .060 Uiso d . 1 . H H24 .7847 .8054 .4490 .064 Uiso d . 1 . H H25 .4939 .7828 .4682 .067 Uiso d . 1 . H H26 .2194 .8162 .2856 .062 Uiso d . 1 . H H31A .1393 .7593 .0242 .060 Uiso d . 1 . H H31B -.0246 .7786 .0658 .060 Uiso d . 1 . H H31C -.0626 .7546 -.1008 .060 Uiso d . 1 . H H32A -.2449 .8377 -.2354 .062 Uiso d . 1 . H H32B -.1736 .9002 -.1924 .062 Uiso d . 1 . H H32C -.2137 .8646 -.0696 .062 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 O4 .0858(14) .0522(11) .0604(11) -.0074(9) .0268(10) -.0197(9) O11 .0685(12) .0556(11) .0473(10) .0061(8) .0165(8) -.0132(8) N1 .0386(9) .0344(9) .0415(10) .0006(7) .0136(7) -.0024(7) C2 .0402(12) .0383(11) .0396(11) -.0007(9) .0196(9) -.0034(9) C3 .0341(11) .0403(12) .0455(12) -.0020(9) .0128(9) -.0020(9) C4 .0409(12) .0417(12) .0387(12) .0022(9) .0086(9) -.0049(9) C5 .078(2) .083(2) .0431(14) -.012(2) .0269(13) -.0057(13) C6 .075(2) .109(3) .052(2) -.014(2) .0313(15) .008(2) C7 .064(2) .084(2) .061(2) -.017(2) .0162(14) .025(2) C8 .059(2) .054(2) .061(2) -.0122(12) .0196(12) .0077(12) C9 .0374(11) .0441(12) .0401(12) -.0006(9) .0106(9) .0037(9) C10 .0368(12) .0522(13) .0379(11) .0008(9) .0106(9) -.0020(9) N11 .0467(11) .0386(10) .0512(12) .0042(8) .0085(9) -.0067(8) C21 .0460(12) .0354(11) .0342(11) -.0016(9) .0126(9) -.0047(8) C22 .0415(12) .0474(13) .0422(12) .0003(10) .0119(9) .0000(9) C23 .0476(14) .063(2) .0549(15) .0062(12) .0093(11) -.0044(12) C24 .065(2) .051(2) .0516(15) .0086(13) -.0031(12) -.0035(11) C25 .090(2) .057(2) .0417(14) -.0082(15) .0080(13) .0097(12) C26 .063(2) .061(2) .0420(13) -.0084(12) .0169(11) .0055(11) C31 .0514(14) .0479(13) .0563(14) -.0105(11) .0173(11) .0003(11) C32 .0342(12) .0591(15) .068(2) -.0021(10) .0143(11) -.0052(12) 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 O4 C4 . 1.207(3) yes O11 N11 . 1.239(2) yes N1 N11 . 1.319(2) no N1 C2 . 1.474(3) yes N1 C9 . 1.476(3) yes C2 C21 . 1.524(3) no C2 C3 . 1.545(3) no C2 H2 . .952(2) no C3 C31 . 1.525(3) no C3 C4 . 1.528(3) no C3 C32 . 1.546(3) no C4 C10 . 1.507(3) no C5 C6 . 1.515(4) no C5 C10 . 1.526(3) no C5 H5A . .948(3) no C5 H5B . .953(3) no C6 C7 . 1.503(5) no C6 H6A . .952(3) no C6 H6B . .952(3) no C7 C8 . 1.520(4) no C7 H7A . .948(3) no C7 H7B . .950(3) no C8 C9 . 1.519(3) no C8 H8A . .951(3) no C8 H8B . .950(3) no C9 C10 . 1.529(3) no C9 H9 . .952(2) no C10 H10 . .951(2) no C21 C22 . 1.386(3) no C21 C26 . 1.388(3) no C22 C23 . 1.379(3) no C22 H22 . .951(2) no C23 C24 . 1.375(4) no C23 H23 . .950(3) no C24 C25 . 1.375(5) no C24 H24 . .949(2) no C25 C26 . 1.367(4) no C25 H25 . .949(3) no C26 H26 . .950(3) no C31 H31A . .951(3) no C31 H31B . .948(2) no C31 H31C . .950(2) no C32 H32A . .952(3) no C32 H32B . .951(3) no C32 H32C . .950(3) no