#------------------------------------------------------------------------------ #$Date: 2008-03-13 12:43:31 +0000 (Thu, 13 Mar 2008) $ #$Revision: 262 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000645.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_2000645 _journal_name_full 'Acta Cryst.' _journal_year 1992 _journal_volume C48 _journal_page_first 1720 _journal_page_last 1722 _publ_section_title ; Structure du 2\a,3\a,-7\a,13\a-di\'epoxyhimachalane ; loop_ _publ_author_name 'Chiaroni, A.' 'Riche, C.' 'Benharref, A.' 'Chekroun, A.' 'Lavergne, J.-P.' _chemical_name_systematic ; 2\a, 3\a,-7\a, 13\a-di\'epoxyhimachalane ; _chemical_formula_moiety 'C15 H24 O2' _chemical_formula_weight 236.35 _chemical_melting_point ? _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 6.548(2) _cell_length_b 9.685(2) _cell_length_c 21.282(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1349.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 15.60 _cell_measurement_theta_max 28.65 _cell_measurement_temperature 293 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.16 _exptl_crystal_density_meas ? _exptl_crystal_F_000 520.00 _exptl_absorpt_coefficient_mu 0.55 _exptl_absorpt_correction_type none _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device 'Nonius CAD4 diffractometer' _diffrn_measurement_method \q/2\q _diffrn_reflns_number 4735 _diffrn_reflns_av_R_equivalents 0.064 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 66.75 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_standards_number 3 _diffrn_standards_interval_time 60 _diffrn_standards_decay_% 0 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -2 -2 0 3 0 1 -1 0 10 _reflns_number_total 1408 _reflns_number_observed 1390 _reflns_observed_criterion refl_observed_if_I_>_4.0_sigma(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_obs 0.054 _refine_ls_wR_factor_obs 0.071 _refine_ls_goodness_of_fit_obs 0.96 _refine_ls_number_reflns 1384 _refine_ls_number_parameters 226 _refine_ls_hydrogen_treatment refxyz _refine_ls_weighting_scheme ; w=1/[s^2^(F) + 0.0063F^2^] ; _refine_ls_shift/esd_max 0.14 _refine_diff_density_max 0.28 _refine_diff_density_min -0.22 _refine_ls_abs_structure_details ; configuration absolue d\'eduite de celle de l'\acis-himachal\`ene ; _atom_type_scat_source 'International_Tables_Vol_IV_table_2.2B' _computing_publication_material 'R3M (Riche, 1983) et ORTEP (Johnson, 1965)' 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 C1 0.7620(3) 0.0776(2) 0.41210(10) 0.0420(10) Uani ? ? C2 0.8964(3) 0.1983(2) 0.43140(10) 0.0430(10) Uani ? ? C3 0.8646(3) 0.3395(2) 0.40850(10) 0.0470(10) Uani ? ? C4 0.6888(4) 0.3680(2) 0.36500(10) 0.0570(10) Uani ? ? C5 0.5302(3) 0.2533(3) 0.36520(10) 0.0580(10) Uani ? ? C6 0.6286(3) 0.1109(2) 0.35420(10) 0.0460(10) Uani ? ? C7 0.7316(3) 0.1010(2) 0.28970(10) 0.0500(10) Uani ? ? C8 0.9621(4) 0.1071(2) 0.28390(10) 0.0530(10) Uani ? ? C9 1.0667(4) -0.0277(2) 0.30220(10) 0.0590(10) Uani ? ? C10 1.0811(3) -0.0557(2) 0.37270(10) 0.0560(10) Uani ? ? C11 0.8808(3) -0.0624(2) 0.41080(10) 0.0490(10) Uani ? ? C12 1.0416(5) 0.4392(2) 0.40630(10) 0.065(2) Uani ? ? C13 0.6090(5) 0.1352(4) 0.23400(10) 0.075(2) Uani ? ? C14 0.7420(5) -0.1770(2) 0.3857(2) 0.068(2) Uani ? ? C15 0.9403(5) -0.0969(3) 0.47900(10) 0.067(2) Uani ? ? O16 0.8011(3) 0.3018(2) 0.47160(10) 0.0570(10) Uani ? ? O17 0.6472(3) -0.0060(2) 0.24890(10) 0.0710(10) Uani ? ? H1 0.675(4) 0.074(2) 0.4480(10) 0.046 Uiso ? ? H2 1.043(4) 0.183(3) 0.4460(10) 0.047 Uiso ? ? H4a 0.744(5) 0.376(3) 0.3230(10) 0.063 Uiso ? ? H4b 0.627(5) 0.450(4) 0.373(2) 0.063 Uiso ? ? H5a 0.428(5) 0.277(3) 0.3380(10) 0.064 Uiso ? ? H5b 0.455(5) 0.246(3) 0.4050(10) 0.064 Uiso ? ? H6 0.536(5) 0.045(3) 0.3510(10) 0.051 Uiso ? ? H8a 0.987(5) 0.127(3) 0.241(2) 0.058 Uiso ? ? H8b 1.017(4) 0.185(3) 0.3080(10) 0.058 Uiso ? ? H9a 1.194(5) -0.034(3) 0.2830(10) 0.065 Uiso ? ? H9b 0.995(5) -0.096(3) 0.2830(10) 0.065 Uiso ? ? H10a 1.189(4) 0.010(3) 0.3980(10) 0.061 Uiso ? ? H10b 1.160(4) -0.142(3) 0.3800(10) 0.061 Uiso ? ? H12a 1.077(5) 0.437(4) 0.372(2) 0.072 Uiso ? ? H12b 0.999(5) 0.536(4) 0.4250(10) 0.072 Uiso ? ? H12c 1.163(6) 0.411(3) 0.429(2) 0.072 Uiso ? ? H13a 0.454(6) 0.160(4) 0.241(2) 0.085 Uiso ? ? H13b 0.687(6) 0.167(4) 0.198(2) 0.085 Uiso ? ? H14a 0.722(5) -0.160(4) 0.342(2) 0.078 Uiso ? ? H14b 0.615(6) -0.186(4) 0.412(2) 0.078 Uiso ? ? H14c 0.836(5) -0.260(4) 0.395(2) 0.078 Uiso ? ? H15a 0.798(5) -0.114(4) 0.503(2) 0.075 Uiso ? ? H15b 1.026(5) -0.174(4) 0.4770(10) 0.075 Uiso ? ? H15c 1.039(6) -0.034(4) 0.499(2) 0.075 Uiso ? ?