#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007163.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_2007163 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 491 _journal_page_last 496 _publ_section_title ; Structure and Photochemistry of Four Adamantylacetophenones ; loop_ _publ_author_name 'Fu, Tai Y.' 'Scheffer, John R.' 'Trotter, James' 'Yang, Jie' _chemical_formula_moiety 'C19 H21 N O' _chemical_formula_sum 'C19 H21 N O' _chemical_formula_weight 279.38 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y, -z' ' -x, -y, -z' '1/2+x,1/2-y, +z' _cell_length_a 11.617(2) _cell_length_b 6.643(6) _cell_length_c 20.868(2) _cell_angle_alpha 90 _cell_angle_beta 103.270(10) _cell_angle_gamma 90 _cell_volume 1567(2) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.184 _diffrn_ambient_temperature 294 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 _atom_site_refinement_flags _atom_site_occupancy O1 .35230(10) .3229(3) .21821(8) .1016(6) Uani d ? . 1.000 N1 .6486(2) .8791(4) -.01030(10) .1029(8) Uani d ? . 1.000 C1 .5502(2) .0373(3) .29330(8) .0519(4) Uani d ? . 1.000 C2 .6225(2) -.1582(3) .30250(10) .0774(7) Uani d ? . 1.000 C3 .6815(2) -.1899(3) .37500(10) .0789(7) Uani d ? . 1.000 C4 .5875(2) -.2038(3) .41510(10) .0795(7) Uani d ? . 1.000 C5 .5167(2) -.0097(3) .40680(10) .0697(6) Uani d ? . 1.000 C6 .5989(2) .1667(3) .43160(10) .0757(6) Uani d ? . 1.000 C7 .6933(2) .1782(3) .39160(10) .0673(6) Uani d ? . 1.000 C8 .63420(10) .2114(3) .31912(9) .0556(5) Uani d ? . 1.000 C9 .4576(2) .0237(3) .33440(10) .0655(6) Uani d ? . 1.000 C10 .7635(2) -.0165(4) .39910(10) .0833(7) Uani d ? . 1.000 C11 .4920(2) .0630(4) .21940(10) .0752(7) Uani d ? . 1.000 C12 .4388(2) .2664(4) .19992(9) .0690(6) Uani d ? . 1.000 C13 .4896(2) .3998(3) .15552(8) .0607(5) Uani d ? . 1.000 C14 .6007(2) .3712(4) .14420(10) .0817(7) Uani d ? . 1.000 C15 .6422(2) .4966(4) .10160(10) .0861(8) Uani d ? . 1.000 C16 .5724(2) .6502(3) .07044(9) .0672(6) Uani d ? . 1.000 C17 .4601(2) .6795(4) .08100(10) .0770(7) Uani d ? . 1.000 C18 .4208(2) .5552(4) .12390(10) .0727(6) Uani d ? . 1.000 C19 .6144(2) .7789(4) .02520(10) .0800(7) Uani d ? . 1.000 H1 .5716 -.2685 .2872 .093 Uiso c ? . 1.000 H2 .6817 -.1504 .2778 .093 Uiso c ? . 1.000 H3 .7257 -.3115 .3798 .095 Uiso c ? . 1.000 H4 .5364 -.3140 .3999 .095 Uiso c ? . 1.000 H5 .6244 -.2228 .4602 .095 Uiso c ? . 1.000 H6 .4578 -.0175 .4316 .084 Uiso c ? . 1.000 H7 .5547 .2883 .4266 .091 Uiso c ? . 1.000 H8 .6356 .1472 .4768 .091 Uiso c ? . 1.000 H9 .7451 .2874 .4070 .081 Uiso c ? . 1.000 H10 .6931 .2191 .2943 .067 Uiso c ? . 1.000 H11 .5907 .3338 .3146 .067 Uiso c ? . 1.000 H12 .4136 .1454 .3301 .079 Uiso c ? . 1.000 H13 .4058 -.0856 .3191 .079 Uiso c ? . 1.000 H14 .8007 -.0364 .4442 .100 Uiso c ? . 1.000 H15 .8221 -.0090 .3740 .100 Uiso c ? . 1.000 H16 .5506 .0388 .1953 .090 Uiso c ? . 1.000 H17 .4310 -.0347 .2079 .090 Uiso c ? . 1.000 H18 .6490 .2647 .1657 .098 Uiso c ? . 1.000 H19 .7189 .4763 .0940 .103 Uiso c ? . 1.000 H20 .4110 .7842 .0588 .092 Uiso c ? . 1.000 H21 .3446 .5767 .1320 .087 Uiso c ? . 1.000 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 .0566(8) .151(2) .1040(10) .0140(10) .0328(8) .0520(10) N1 .0910(10) .116(2) .113(2) .0010(10) .0460(10) .0330(10) C1 .0518(9) .0487(9) .0571(9) -.0044(7) .0164(7) .0002(7) C2 .095(2) .0530(10) .091(2) .0080(10) .0330(10) -.0030(10) C3 .0780(10) .0530(10) .106(2) .0190(10) .0220(10) .0170(10) C4 .0790(10) .0680(10) .0870(10) -.0160(10) .0080(10) .0280(10) C5 .0580(10) .0880(10) .0690(10) -.0010(10) .0264(9) .0190(10) C6 .099(2) .0710(10) .0550(10) .0060(10) .0150(10) .0008(9) C7 .0620(10) .0590(10) .0740(10) -.0179(9) .0004(9) .0068(9) C8 .0514(9) .0499(9) .0670(10) -.0059(7) .0160(8) .0072(8) C9 .0460(9) .0800(10) .0730(10) -.0067(9) .0180(8) .0120(10) C10 .0520(10) .092(2) .101(2) .0040(10) .0090(10) .0300(10) C11 .0850(10) .0780(10) .0610(10) -.0150(10) .0150(10) -.0030(10) C12 .0520(10) .096(2) .0560(10) -.0050(10) .0084(8) .0120(10) C13 .0485(9) .0830(10) .0491(9) -.0028(9) .0092(7) .0038(9) C14 .0580(10) .113(2) .0780(10) .0180(10) .0240(10) .0310(10) C15 .0560(10) .125(2) .0840(10) .0130(10) .0300(10) .0280(10) C16 .0610(10) .0840(10) .0590(10) -.0040(10) .0196(8) .0050(10) C17 .0680(10) .0840(10) .0850(10) .0100(10) .0290(10) .0180(10) C18 .0560(10) .0890(10) .0770(10) .0060(10) .0221(9) .0110(10) C19 .0690(10) .096(2) .0800(10) -.0020(10) .0260(10) .0120(10) 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 C12 . . 1.213(2) no N1 C19 . . 1.133(3) no C1 C2 . . 1.535(3) no C1 C8 . . 1.530(2) no C1 C9 . . 1.525(2) no C1 C11 . . 1.544(2) no C2 C3 . . 1.525(3) no C2 H1 . . .95 no C2 H2 . . .95 no C3 C4 . . 1.523(3) no C3 C10 . . 1.507(3) no C3 H3 . . .95 no C4 C5 . . 1.518(3) no C4 H4 . . .95 no C4 H5 . . .95 no C5 C6 . . 1.525(3) no C5 C9 . . 1.525(3) no C5 H6 . . .95 no C6 C7 . . 1.526(3) no C6 H7 . . .95 no C6 H8 . . .95 no C7 C8 . . 1.526(2) no C7 C10 . . 1.518(3) no C7 H9 . . .95 no C8 H10 . . .95 no C8 H11 . . .95 no C9 H12 . . .95 no C9 H13 . . .95 no C10 H14 . . .95 no C10 H15 . . .95 no C11 C12 . . 1.503(3) no C11 H16 . . .95 no C11 H17 . . .95 no C12 C13 . . 1.498(3) no C13 C14 . . 1.378(3) no C13 C18 . . 1.378(3) no C14 C15 . . 1.382(3) no C14 H18 . . .95 no C15 C16 . . 1.371(3) no C15 H19 . . .95 no C16 C17 . . 1.386(3) no C16 C19 . . 1.440(3) no C17 C18 . . 1.371(3) no C17 H20 . . .95 no C18 H21 . . .95 no