#------------------------------------------------------------------------------ #$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003599.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_2003599 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1171 _journal_page_last 1173 _publ_section_title ; 2\a,3\a:7\b,13\b-Di\'epoxy-trans-himachalane ; _chemical_formula_moiety 'C15 H24 O2' _chemical_formula_sum 'C15 H24 O2' _chemical_formula_weight 236.35 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,1/2+y,-z _symmetry_space_group_name_H-M 'P 21' _cell_length_a 8.017(2) _cell_length_b 11.103(3) _cell_length_c 8.263(3) _cell_angle_alpha 90.00 _cell_angle_beta 111.53(4) _cell_angle_gamma 90.00 _cell_volume 684.2(3) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.15 _exptl_crystal_density_meas ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 8.3 _cell_measurement_theta_max 12.4 _exptl_absorpt_coefficient_mu 0.07 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_size_max 0.90 _exptl_crystal_size_mid 0.70 _exptl_crystal_size_min 0.50 _exptl_crystal_colour colourless _chemical_compound_source ; from chemical synthesis ; _diffrn_measurement_device 'Philips PW100 diffractometer' _diffrn_measurement_method \q/2\q _exptl_absorpt_correction_type none _diffrn_reflns_number 1348 _reflns_number_total 1268 _reflns_number_observed 1111 _reflns_observed_criterion refl_observed_if_I_>_3.0_sigma(I) _diffrn_reflns_av_R_equivalents 0.024 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 9 _diffrn_standards_number 3 _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 3 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.057 _refine_ls_wR_factor_obs 0.075 _refine_ls_goodness_of_fit_obs 1.04 _refine_ls_number_reflns 1111 _refine_ls_number_parameters 153 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0012F^2^]' _refine_ls_shift/esd_max 0.02 _refine_diff_density_max 0.26 _refine_diff_density_min -0.22 _refine_ls_extinction_method none _atom_type_scat_source ;International Tables for X-ray Crystallography (Tome IV, Tableau 2,2B) ; loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 0.7137(4) 0.5470 0.2759(4) 0.042(3) C2 0.8522(4) 0.5238(4) 0.4545(4) 0.051(3) C3 0.9783(5) 0.4226(5) 0.4943(5) 0.053(3) C4 0.9779(5) 0.3434(5) 0.3485(5) 0.064(4) C5 0.9237(5) 0.4113(5) 0.1782(5) 0.071(5) C6 0.7391(4) 0.4701(4) 0.1298(4) 0.050(3) C7 0.6922(5) 0.5486(5) -0.0342(5) 0.068(4) C8 0.4955(6) 0.5632(6) -0.1404(5) 0.079(5) C9 0.3846(6) 0.6124(6) -0.0404(5) 0.074(5) C10 0.3736(4) 0.5278(5) 0.1014(5) 0.065(4) C11 0.5216(4) 0.5368(5) 0.2833(4) 0.052(3) C12 1.0457(6) 0.3671(5) 0.6719(6) 0.076(5) C13 0.8183(7) 0.6397(6) -0.0451(6) 0.097(7) C14 0.4852(6) 0.6484(5) 0.3743(6) 0.081(6) C15 0.5083(5) 0.4240(5) 0.3845(6) 0.069(5) O16 1.0399(3) 0.5446(4) 0.4826(4) 0.069(3) O17 0.7971(5) 0.5297(5) -0.1416(4) 0.107(5) H1 0.73062 0.63119 0.24166 0.047 H2 0.76399 0.55191 0.50601 0.056 H4a 0.89161 0.27577 0.33574 0.070 H4b 1.10101 0.30965 0.37662 0.070 H5a 0.92068 0.35387 0.08392 0.078 H5b 1.01473 0.47538 0.18855 0.078 H6 0.65576 0.39986 0.10820 0.055 H8a 0.44617 0.48254 -0.18843 0.087 H8b 0.48291 0.61936 -0.23879 0.087 H9a 0.26017 0.62787 -0.12472 0.081 H9b 0.43921 0.69013 0.01528 0.081 H10a 0.37462 0.44350 0.05925 0.071 H10b 0.25656 0.54349 0.11479 0.071 H12a 1.01616 0.42089 0.75473 0.084 H12b 1.16174 0.32481 0.69188 0.084 H12c 0.95565 0.30788 0.68116 0.084 H13a 0.93119 0.65526 0.05702 0.107 H13b 0.77322 0.71732 -0.10714 0.107 H14a 0.36283 0.64239 0.37946 0.089 H14b 0.57671 0.65350 0.49509 0.089 H14c 0.49239 0.72220 0.30782 0.089 H15a 0.38523 0.41858 0.38825 0.075 H15b 0.53205 0.35093 0.32555 0.075 H15c 0.59875 0.42874 0.50577 0.075 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 C1 0.0430(15) -0.0008(13) 0.0237(13) 0.0285(14) 0.0017(14) 0.0487(15) C2 0.0449(16) -0.0030(14) 0.0209(14) 0.0389(17) -0.0077(16) 0.0588(18) C3 0.0447(16) -0.0006(15) 0.0112(14) 0.0418(18) -0.0017(17) 0.0587(19) C4 0.0532(20) 0.0127(16) 0.0251(19) 0.0492(22) -0.0004(19) 0.0765(26) C5 0.0658(22) 0.0125(20) 0.0435(19) 0.0612(24) -0.0044(21) 0.0760(25) C6 0.0515(17) -0.0020(15) 0.0270(14) 0.0393(17) -0.0025(15) 0.0516(18) C7 0.0793(22) 0.0047(22) 0.0409(18) 0.0637(23) 0.0017(20) 0.0520(18) C8 0.0900(28) 0.0010(26) 0.0189(19) 0.0864(35) 0.0165(21) 0.0461(19) C9 0.0664(22) 0.0179(22) 0.0186(17) 0.0787(29) 0.0261(24) 0.0628(22) C10 0.0455(16) 0.0048(19) 0.0220(16) 0.0675(24) 0.0169(22) 0.0699(21) C11 0.0456(15) 0.0044(16) 0.0305(13) 0.0481(19) 0.0083(18) 0.0564(17) C12 0.0684(26) 0.0190(22) 0.0039(20) 0.0734(30) 0.0022(22) 0.0669(27) C13 0.1107(35) 0.0002(29) 0.0700(29) 0.0807(35) 0.0189(28) 0.0906(33) C14 0.0818(29) 0.0248(23) 0.0520(24) 0.0686(31) 0.0017(23) 0.0840(30) C15 0.0585(21) -0.0086(20) 0.0331(18) 0.0694(25) 0.0197(21) 0.0683(25) O16 0.0464(13) -0.0089(12) 0.0151(12) 0.0471(14) -0.0024(17) 0.0958(18) O17 0.1176(23) 0.0193(25) 0.0713(18) 0.1183(31) 0.0110(23) 0.0771(18)