#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200221.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_2200221 _publ_section_title ; 9-(Cyclohexylmethyl)-6-(dimethylamino)-9H-purine ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Kubicki, Maciej' 'Codding, Penelope W.' _chemical_formula_moiety 'C14 H21 N5' _chemical_formula_sum 'C14 H21 N5' _chemical_formula_weight 259.36 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.7702(5) _cell_length_b 11.3210(10) _cell_length_c 22.3900(10) _cell_angle_alpha 90.00 _cell_angle_beta 91.470(10) _cell_angle_gamma 90.00 _cell_volume 1462.1(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.178 _diffrn_ambient_temperature 293(2) 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 N1 .1431(3) .66126(15) .16416(7) .0711(5) Uani d . 1 . . N C2 .2735(4) .60225(18) .20362(10) .0728(6) Uani d . 1 . . C H2 .2292 .5243 .2098 .087 Uiso calc R 1 . . H N3 .4571(3) .63731(14) .23547(7) .0680(5) Uani d . 1 . . N C4 .5077(3) .75039(16) .22279(8) .0573(4) Uani d . 1 . . C C5 .3897(3) .82457(16) .18354(8) .0590(5) Uani d . 1 . . C C6 .1953(3) .77528(18) .15283(8) .0638(5) Uani d . 1 . . C N6 .0565(3) .83347(17) .11345(8) .0817(5) Uani d . 1 . . N C61 -.1364(4) .7738(3) .08395(11) .1008(8) Uani d . 1 . . C H61A -.2164 .8280 .0577 .141 Uiso calc R 1 . . H H61B -.2411 .7454 .1133 .141 Uiso calc R 1 . . H H61C -.0798 .7084 .0613 .141 Uiso calc R 1 . . H C62 .0878(5) .9563(2) .09911(11) .1073(9) Uani d . 1 . . C H62A -.0292 .9804 .0704 .150 Uiso calc R 1 . . H H62B .2383 .9676 .0827 .150 Uiso calc R 1 . . H H62C .0750 1.0030 .1347 .150 Uiso calc R 1 . . H N7 .5010(3) .93380(14) .18187(7) .0717(5) Uani d . 1 . . N C8 .6753(4) .92211(18) .21938(9) .0713(6) Uani d . 1 . . C H8 .7805 .9826 .2275 .086 Uiso calc R 1 . . H N9 .6909(3) .81419(14) .24574(7) .0625(4) Uani d . 1 A . N C9 .8640(3) .77403(19) .28973(9) .0713(6) Uani d . 1 . . C H9A 1.0009 .8232 .2867 .086 Uiso d PR .843(3) A 1 H H9B .9083 .6938 .2799 .086 Uiso d PR .843(3) A 1 H H9C 1.0183 .7897 .2755 .086 Uiso d PR .157(3) A 2 H H9D .8489 .6896 .2958 .086 Uiso d PR .157(3) A 2 H C91A .7850(4) .7771(2) .35435(10) .0629(6) Uani d P .843(3) A 1 C H91A .6377 .7343 .3561 .075 Uiso calc PR .843(3) A 1 H C92A .7449(6) .9017(2) .37642(11) .0886(10) Uani d P .843(3) A 1 C H92A .6244 .9383 .3517 .106 Uiso calc PR .843(3) A 1 H H92B .8859 .9472 .3719 .106 Uiso calc PR .843(3) A 1 H C93A .6745(8) .9063(3) .44153(13) .1041(11) Uani d P .843(3) A 1 C H93A .6612 .9881 .4540 .125 Uiso calc PR .843(3) A 1 H H93B .5242 .8692 .4455 .125 Uiso calc PR .843(3) A 1 H C94A .8493(7) .8443(3) .48122(13) .1027(12) Uani d P .843(3) A 1 C H94A .7957 .8438 .5219 .123 Uiso calc PR .843(3) A 1 H H94B .9953 .8868 .4808 .123 Uiso calc PR .843(3) A 1 H C95A .8862(7) .7190(3) .46047(14) .1185(14) Uani d P .843(3) A 1 C H95A .7436 .6746 .4645 .142 Uiso calc PR .843(3) A 1 H H95B 1.0048 .6819 .4856 .142 Uiso calc PR .843(3) A 1 H C96A .9590(6) .7154(3) .39590(13) .0969(11) Uani d P .843(3) A 1 C H96A .9750 .6338 .3835 .116 Uiso calc PR .843(3) A 1 H H96B 1.1091 .7532 .3927 .116 Uiso calc PR .843(3) A 1 H C91B .8324(18) .8399(14) .3453(4) .065(4) Uiso d PD .157(3) A 2 C H91B .8395 .9247 .3370 .078 Uiso calc PR .157(3) A 2 H C92B .6039(17) .8115(14) .3726(5) .085(4) Uiso d PD .157(3) A 2 C H92C .5818 .7266 .3722 .102 Uiso calc PR .157(3) A 2 H H92D .4804 .8465 .3483 .102 Uiso calc PR .157(3) A 2 H C93B .586(2) .8558(19) .4360(6) .115(9) Uiso d PD .157(3) A 2 C H93C .4459 .8252 .4532 .137 Uiso calc PR .157(3) A 2 H H93D .5765 .9413 .4357 .137 Uiso calc PR .157(3) A 2 H C94B .796(3) .818(2) .4746(5) .120 Uiso d PD .157(3) A 2 C H94C .8008 .7321 .4773 .144 Uiso calc PR .157(3) A 2 H H94D .7825 .8491 .5147 .144 Uiso calc PR .157(3) A 2 H C95B 1.019(2) .8635(16) .4467(6) .120(7) Uiso d PD .157(3) A 2 C H95C 1.1523 .8436 .4720 .144 Uiso calc PR .157(3) A 2 H H95D 1.0124 .9487 .4425 .144 Uiso calc PR .157(3) A 2 H C96B 1.0406(17) .8049(14) .3848(5) .086(4) Uiso d PD .157(3) A 2 C H96C 1.1826 .8305 .3665 .103 Uiso calc PR .157(3) A 2 H H96D 1.0461 .7197 .3892 .103 Uiso calc PR .157(3) A 2 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 N1 .0694(10) .0694(11) .0742(11) -.0018(9) -.0039(8) -.0095(8) C2 .0715(13) .0604(12) .0863(14) -.0050(10) -.0014(11) -.0020(10) N3 .0696(10) .0574(9) .0769(10) -.0002(8) -.0031(8) .0029(8) C4 .0611(10) .0560(10) .0548(10) .0018(8) .0029(8) -.0060(8) C5 .0679(11) .0565(10) .0527(9) .0046(9) .0035(8) -.0043(8) C6 .0666(11) .0703(12) .0543(10) .0087(10) .0006(9) -.0074(9) N6 .0879(13) .0860(13) .0700(10) .0132(10) -.0181(9) -.0046(9) C61 .0844(16) .136(2) .0814(15) .0163(16) -.0202(13) -.0213(15) C62 .128(2) .102(2) .0907(17) .0200(17) -.0180(16) .0232(15) N7 .0905(12) .0561(9) .0683(10) -.0017(9) .0005(9) -.0006(8) C8 .0824(14) .0597(11) .0717(12) -.0095(10) .0011(11) -.0081(10) N9 .0659(10) .0602(9) .0613(9) -.0012(8) -.0014(7) -.0071(7) C9 .0615(11) .0750(13) .0769(13) .0077(10) -.0088(10) -.0177(10) C91A .0641(14) .0585(14) .0652(14) -.0007(11) -.0127(11) -.0012(11) C92A .119(2) .0758(18) .0714(16) .0312(17) .0126(15) -.0003(13) C93A .135(3) .104(3) .0747(19) .017(3) .0218(19) -.0086(17) C94A .132(3) .111(3) .0644(16) -.032(2) -.0079(18) -.0121(16) C95A .171(4) .096(2) .085(2) -.005(2) -.064(2) .0058(17) C96A .115(2) .0776(19) .096(2) .0256(17) -.0452(18) -.0200(15) 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 N1 C2 . 1.326(2) y N1 C6 . 1.351(2) y C2 N3 . 1.323(2) y C2 H2 . .9300 ? N3 C4 . 1.345(2) y C4 N9 . 1.370(2) y C4 C5 . 1.382(2) y C5 N7 . 1.394(2) y C5 C6 . 1.416(3) y C6 N6 . 1.348(2) y N6 C62 . 1.440(3) ? N6 C61 . 1.447(3) ? C61 H61A . .9600 ? C61 H61B . .9600 ? C61 H61C . .9600 ? C62 H62A . .9600 ? C62 H62B . .9600 ? C62 H62C . .9600 ? N7 C8 . 1.300(3) y C8 N9 . 1.359(2) y C8 H8 . .9300 ? N9 C9 . 1.458(2) y C9 C91B . 1.470(10) ? C9 C91A . 1.529(3) ? C9 H9A . .9701 ? C9 H9B . .9700 ? C9 H9C . .9700 ? C9 H9D . .9700 ? C91A C92A . 1.514(3) ? C91A C96A . 1.521(3) ? C91A H91A . .9800 ? C92A C93A . 1.524(4) ? C92A H92A . .9700 ? C92A H92B . .9700 ? C93A C94A . 1.501(5) ? C93A H93A . .9700 ? C93A H93B . .9700 ? C94A C95A . 1.510(5) ? C94A H94A . .9700 ? C94A H94B . .9700 ? C95A C96A . 1.516(5) ? C95A H95A . .9700 ? C95A H95B . .9700 ? C96A H96A . .9700 ? C96A H96B . .9700 ? C91B C92B . 1.501(9) ? C91B C96B . 1.525(9) ? C91B H91B . .9800 ? C92B C93B . 1.511(9) ? C92B H92C . .9700 ? C92B H92D . .9700 ? C93B C94B . 1.530(10) ? C93B H93C . .9700 ? C93B H93D . .9700 ? C94B C95B . 1.540(10) ? C94B H94C . .9700 ? C94B H94D . .9700 ? C95B C96B . 1.544(9) ? C95B H95C . .9700 ? C95B H95D . .9700 ? C96B H96C . .9700 ? C96B H96D . .9700 ? _cod_database_code 2200221