#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003271.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_2003271 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 541 _journal_page_last 543 _publ_section_title ; 1-Cyclohexyl-2-cyclohexylamino-4,5-dihydro-5-imidazolone ; _chemical_formula_sum 'C15 H25 N3 O' _chemical_formula_weight 263.38 _space_group_IT_number 161 _symmetry_space_group_name_Hall 'P 3* -2n' _symmetry_space_group_name_H-M 'R 3 c :R' _[local]_cod_cif_authors_sg_H-M 'R 3 c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'y+1/2, x+1/2, z+1/2' 'x+1/2, z+1/2, y+1/2' 'z+1/2, y+1/2, x+1/2' _cell_length_a 17.158(2) _cell_length_b 17.158(2) _cell_length_c 17.158(2) _cell_angle_alpha 116.66(2) _cell_angle_beta 116.66(2) _cell_angle_gamma 116.66(2) _cell_volume 2344.1(5) _cell_formula_units_Z 6 _exptl_crystal_density_diffrn 1.119 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54056 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10 _cell_measurement_theta_max 15 _exptl_absorpt_coefficient_mu 0.560 _cell_measurement_temperature 293(2) _exptl_crystal_description prism _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.28 _exptl_crystal_colour colourless _chemical_compound_source ? _diffrn_measurement_device 'Kuma KM-4' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 4024 _reflns_number_total 2705 _reflns_number_observed 1688 _reflns_observed_criterion >2sigma(I) _diffrn_reflns_av_R_equivalents 0.0415 _diffrn_reflns_theta_max 70.07 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number 2 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <5 _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_obs 0.0493 _refine_ls_wR_factor_obs 0.1148 _refine_ls_wR_factor_all 0.1482 _refine_ls_goodness_of_fit_obs 1.081 _refine_ls_goodness_of_fit_all 1.080 _refine_ls_number_reflns 2705 _refine_ls_number_parameters 191 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme ;calc w = 1/[\s^2^(F~o~^2^)+(0.0878P)^2^+0.0449P] where P = (F~o~^2^+2F~c~^2^)/3 ; _refine_ls_shift/esd_max -0.031 _refine_diff_density_max 0.198 _refine_diff_density_min -0.281 _refine_ls_extinction_method none _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 1.04(48) loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv N1 1 0.1626(3) 0.2728(2) 0.7415(2) 0.0417(6) C2 1 0.2453(3) 0.4137(3) 0.8226(3) 0.0472(7) O1 1 0.2191(3) 0.4428(3) 0.7720(3) 0.0668(7) C3 1 0.3715(2) 0.5180(2) 0.98431(15) 0.0519(8) H3A 1 0.4674(2) 0.5905(2) 1.03358(15) 0.077(12) H3B 1 0.3708(2) 0.5718(2) 1.03697(15) 0.086(14) N2 1 0.3478(2) 0.4253(2) 0.98449(15) 0.0476(6) C4 1 0.2280(2) 0.2896(2) 0.84543(15) 0.0411(6) C11 1 0.0300(2) 0.1344(2) 0.57589(15) 0.0410(7) H11B 1 0.0009(2) 0.0541(2) 0.54881(15) 0.052(9) C12 1 -0.1028(3) 0.0877(4) 0.5060(3) 0.0483(7) H12A 1 -0.0763(3) 0.1669(4) 0.5346(3) 0.065(10) H12B 1 -0.1270(3) 0.0726(4) 0.5433(3) 0.084(13) C13 1 -0.2391(4) -0.0569(4) 0.3354(4) 0.0578(9) H13A 1 -0.2716(4) -0.1382(4) 0.3068(4) 0.062(10) H13B 1 -0.3208(4) -0.0820(4) 0.2925(4) 0.081(12) C14 1 -0.2028(4) -0.0405(4) 0.2732(4) 0.0586(9) H14A 1 -0.2896(4) -0.1354(4) 0.1653(4) 0.108(16) H14B 1 -0.1799(4) 0.0340(4) 0.2932(4) 0.077(12) C15 1 -0.0709(4) 0.0062(4) 0.3433(4) 0.0613(9) H15A 1 -0.0461(4) 0.0221(4) 0.3067(4) 0.079(12) H15B 1 -0.0985(4) -0.0741(4) 0.3130(4) 0.087(14) C16 1 0.0667(4) 0.1493(4) 0.5142(3) 0.0535(8) H16B 1 0.1458(4) 0.1706(4) 0.5550(3) 0.093(15) H16A 1 0.1030(4) 0.2328(4) 0.5452(3) 0.057(10) N3 1 0.1634(3) 0.1677(3) 0.7964(3) 0.0542(7) H3N 1 0.0845(40) 0.0803(41) 0.7006(42) 0.044(9) C31 1 0.2190(4) 0.1799(4) 0.9013(4) 0.0605(9) H31 1 0.3244(4) 0.2832(4) 0.9994(4) 0.189(32) C32 1 0.2150(10) 0.0805(10) 0.8543(9) 0.124(2) H32A 1 0.2745(10) 0.1071(10) 0.8498(9) 0.167(30) H32B 1 0.1125(10) -0.0228(10) 0.7550(9) 0.543(174) C33 1 0.2781(13) 0.0963(13) 0.9675(12) 0.149(3) H33A 1 0.2775(13) 0.0326(13) 0.9377(12) 0.222(41) H33B 1 0.3810(13) 0.1993(13) 1.0664(12) 0.412(118) C34 1 0.1876(11) 0.0535(10) 0.9730(11) 0.134(2) H34A 1 0.2282(11) 0.0640(10) 1.0443(11) 0.147(24) H34B 1 0.0855(11) -0.0507(10) 0.8751(11) 0.449(131) C35 1 0.1876(18) 0.1513(19) 1.0189(17) 0.195(4) H35B 1 0.2874(18) 0.2530(19) 1.1227(17) 0.292(76) H35A 1 0.1192(18) 0.1154(19) 1.0124(17) 0.211(37) C36 1 0.1400(13) 0.1527(14) 0.9189(13) 0.148(3) H36A 1 0.0331(13) 0.0568(14) 0.8207(13) 0.154(32) H36B 1 0.1582(13) 0.2299(14) 0.9630(13) 0.234(46) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 N1 0.0281(13) 0.0187(12) 0.0128(11) 0.0252(13) 0.0134(11) 0.0206(11) C2 0.037(2) 0.025(2) 0.023(2) 0.030(2) 0.0215(15) 0.034(2) O1 0.065(2) 0.0391(14) 0.0362(14) 0.0391(13) 0.0333(13) 0.0472(14) C3 0.034(2) 0.0212(15) 0.0169(15) 0.028(2) 0.0142(14) 0.0273(15) N2 0.0343(13) 0.0276(13) 0.0192(13) 0.0367(14) 0.0211(13) 0.0285(13) C4 0.035(2) 0.0277(15) 0.0224(15) 0.034(2) 0.0225(15) 0.0293(15) C11 0.0316(15) 0.0223(14) 0.0170(14) 0.0282(15) 0.0177(14) 0.0247(14) C12 0.035(2) 0.027(2) 0.026(2) 0.039(2) 0.027(2) 0.037(2) C13 0.035(2) 0.029(2) 0.022(2) 0.046(2) 0.029(2) 0.037(2) C14 0.052(2) 0.042(2) 0.028(2) 0.053(2) 0.031(2) 0.032(2) C15 0.059(2) 0.052(2) 0.038(2) 0.066(2) 0.037(2) 0.038(2) C16 0.040(2) 0.034(2) 0.027(2) 0.049(2) 0.027(2) 0.033(2) N3 0.050(2) 0.0318(15) 0.0243(14) 0.0342(15) 0.0224(14) 0.0297(14) C31 0.070(2) 0.050(2) 0.038(2) 0.054(2) 0.038(2) 0.038(2) C32 0.236(7) 0.216(7) 0.186(6) 0.218(7) 0.185(6) 0.174(6) C33 0.269(9) 0.256(9) 0.225(8) 0.274(9) 0.239(8) 0.224(8) C34 0.192(7) 0.154(7) 0.153(7) 0.166(7) 0.157(6) 0.167(7) C35 0.365(13) 0.361(13) 0.325(12) 0.402(14) 0.342(13) 0.314(12) C36 0.242(9) 0.256(10) 0.226(9) 0.301(10) 0.253(9) 0.236(9) _cod_database_code 2003271