#------------------------------------------------------------------------------ #$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $ #$Revision: 20 $ #$URL: svn://www.crystallography.net/cod/cif/2/2005544.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_2005544 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 2502 _journal_page_last 2504 _publ_section_title ; 2\a,3\a:7\b,8\b-Di\'epoxy-trans-himachalane ; _chemical_formula_moiety 'C15 H24 O2' _chemical_formula_sum 'C15 H24 O2' _chemical_formula_weight 236.35 _symmetry_cell_setting monoclinic 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 7.948(5) _cell_length_b 10.902(2) _cell_length_c 8.220(5) _cell_angle_alpha 90.00 _cell_angle_beta 106.43(3) _cell_angle_gamma 90.00 _cell_volume 683.2(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.15 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 0.3042(4) 0.4662 0.2339(4) 0.044(3) C2 0.1865(4) 0.4274(4) 0.0637(4) 0.053(3) C3 0.0699(4) 0.3214(4) 0.0311(4) 0.052(3) C4 0.0559(6) 0.2479(5) 0.1796(5) 0.068(4) C5 0.0971(5) 0.3238(5) 0.3399(5) 0.072(4) C6 0.2770(4) 0.3836(4) 0.3788(4) 0.050(3) C7 0.3187(4) 0.4552(5) 0.5441(4) 0.060(4) C8 0.5010(5) 0.4773(5) 0.6338(4) 0.069(4) C9 0.6445(5) 0.4430(6) 0.5565(6) 0.075(5) C10 0.6269(5) 0.5187(5) 0.3975(5) 0.067(4) C11 0.4966(4) 0.4766(4) 0.2277(4) 0.055(3) C12 0.0211(7) 0.2578(5) -0.1393(6) 0.075(5) C13 0.1803(7) 0.5408(6) 0.5713(6) 0.091(6) C14 0.5071(8) 0.5787(6) 0.0998(6) 0.090(6) C15 0.5577(6) 0.3561(5) 0.1694(7) 0.089(6) O16 0.0005(3) 0.4444(3) 0.0287(4) 0.072(3) O17 0.4063(4) 0.3833(4) 0.6932(3) 0.098(4) H1 0.269(4) 0.551(3) 0.249(4) 0.048 H2 0.220(5) 0.451(4) -0.008(5) 0.058 H4a 0.138(5) 0.176(4) 0.198(5) 0.075 H4b -0.067(6) 0.221(4) 0.143(5) 0.075 H5a 0.095(5) 0.274(4) 0.443(6) 0.079 H5b 0.004(6) 0.396(4) 0.321(5) 0.079 H6 0.366(5) 0.316(3) 0.381(4) 0.055 H8 0.526(5) 0.550(4) 0.706(5) 0.076 H9a 0.639(5) 0.352(5) 0.516(6) 0.083 H9b 0.763(6) 0.458(4) 0.649(5) 0.083 H10a 0.757(5) 0.528(4) 0.380(5) 0.074 H10b 0.592(5) 0.610(4) 0.422(5) 0.074 H12a -0.109(7) 0.231(4) -0.164(6) 0.083 H12b 0.064(6) 0.178(5) -0.131(5) 0.083 H12c -0.016(6) 0.323(5) -0.228(6) 0.083 H13a 0.134(6) 0.604(5) 0.471(7) 0.100 H13b 0.051(7) 0.497(5) 0.566(6) 0.100 H13c 0.239(7) 0.592(5) 0.659(7) 0.100 H14a 0.630(7) 0.581(5) 0.103(6) 0.099 H14b 0.417(6) 0.570(5) -0.022(7) 0.099 H14c 0.489(6) 0.667(6) 0.127(6) 0.099 H15a 0.480(7) 0.325(5) 0.063(7) 0.099 H15b 0.556(6) 0.281(5) 0.256(7) 0.099 H15c 0.690(7) 0.368(5) 0.176(6) 0.099