data_2003337 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 700 _journal_page_last 703 _publ_section_title ; Two Highly Substituted Methylenecyclopropanes ; _chemical_formula_sum 'C12 H20 O1' _chemical_formula_weight 180.3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' _symmetry_space_group_name_H-M 'P 21/c' _cell_length_a 11.290(2) _cell_length_b 19.433(2) _cell_length_c 11.782(2) _cell_angle_alpha 90.00 _cell_angle_beta 118.22(2) _cell_angle_gamma 90.00 _cell_volume 2277.7(6) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.051 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20.5 _cell_measurement_theta_max 36.1 _exptl_absorpt_coefficient_mu 0.064 _cell_measurement_temperature 293(2) _exptl_crystal_description 'block' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.35 _exptl_crystal_colour 'colourless' _chemical_compound_source ? _diffrn_measurement_device 'Enraf-Nonius CAD-4' _diffrn_measurement_method '\w scan' _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_reflns_number 4603 _reflns_number_total 4412 _reflns_number_observed 1528 _reflns_observed_criterion >3sigma(I) _diffrn_reflns_av_R_equivalents 0.0171 _diffrn_reflns_theta_max 52.7 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% 'linear correction for 77% intensity decay' _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.0515 _refine_ls_wR_factor_obs 0.0610 _refine_ls_wR_factor_all 0.0743 _refine_ls_goodness_of_fit_obs 1.35 _refine_ls_goodness_of_fit_all ? _refine_ls_number_reflns 1528 _refine_ls_number_parameters 244 _refine_ls_hydrogen_treatment ; H atoms riding, C-H 0.96\%A, O---H refxyzU ; _refine_ls_weighting_scheme 'w = 1/[\s^2^(F) + 0.0010F^2^]' _refine_ls_shift/esd_max 0.26 _refine_diff_density_max 0.16 _refine_diff_density_min -0.22 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 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 O(1A) 1 0.6186(3) 0.0664(1) 0.9595(2) 0.057(1) C(1A) 1 0.6871(4) 0.0343(2) 0.8035(3) 0.053(1) C(2A) 1 0.6346(5) 0.0303(2) 0.6575(3) 0.078(1) C(3A) 1 0.5892(4) -0.0170(2) 0.7235(4) 0.068(1) C(4A) 1 0.5146(5) -0.0684(2) 0.7176(4) 0.093(1) C(5A) 1 0.8286(4) 0.0091(2) 0.8896(4) 0.073(1) C(6A) 1 0.6367(3) 0.0919(2) 0.8544(3) 0.046(1) C(7A) 1 0.7265(4) 0.1551(2) 0.8994(3) 0.048(1) C(8A) 1 0.6641(4) 0.2122(2) 0.9418(3) 0.056(1) C(9A) 1 0.7492(4) 0.2765(2) 0.9835(3) 0.070(1) C(10A) 1 0.7800(4) 0.3027(2) 0.8799(4) 0.074(1) C(11A) 1 0.8468(4) 0.2473(2) 0.8398(3) 0.067(1) C(12A) 1 0.7601(4) 0.1828(2) 0.7961(3) 0.056(1) O(1B) 1 0.3599(3) 0.0662(1) 0.9321(2) 0.053(1) C(1B) 1 0.1640(4) 0.0632(2) 0.7225(3) 0.049(1) C(2B) 1 0.0088(4) 0.0638(2) 0.6554(4) 0.071(1) C(3B) 1 0.0859(4) 0.0026(2) 0.7193(3) 0.055(1) C(4B) 1 0.0869(5) -0.0614(2) 0.7515(3) 0.074(1) C(5B) 1 0.2312(4) 0.0636(2) 0.6387(3) 0.071(1) C(6B) 1 0.2356(3) 0.1002(2) 0.8500(3) 0.046(1) C(7B) 1 0.2707(3) 0.1752(2) 0.8436(3) 0.044(1) C(8B) 1 0.3313(4) 0.2087(2) 0.9771(3) 0.060(1) C(9B) 1 0.3605(4) 0.2848(2) 0.9754(3) 0.067(1) C(10B) 1 0.2390(4) 0.3240(2) 0.8792(3) 0.070(1) C(11B) 1 0.1847(5) 0.2927(2) 0.7477(3) 0.073(1) C(12B) 1 0.1503(4) 0.2169(2) 0.7479(3) 0.059(1) H(1A) 1 0.5426(10) 0.0697(9) 0.9464(10) 0.078(1) H(1B) 1 0.3438(10) 0.0249(9) 0.9485(10) 0.086(1) H(2aA) 1 0.5732 0.0657 0.6064 0.074(1) H(2aB) 1 0.6929 0.0134 0.6252 0.074(1) H(4aA) 1 0.5163 -0.0829 0.7962 0.074(1) H(4aB) 1 0.4569 -0.0913 0.6382 0.074(1) H(5aA) 1 0.8490 0.0139 0.9781 0.074(1) H(5aB) 1 0.8903 0.0363 0.8739 0.074(1) H(5ac) 1 0.8366 -0.0384 0.8716 0.074(1) H(6aA) 1 0.5507 0.1052 0.7858 0.074(1) H(7aA) 1 0.8097 0.1426 0.9728 0.074(1) H(8aA) 1 0.5779 0.2231 0.8708 0.074(1) H(8aB) 1 0.6498 0.1952 1.0109 0.074(1) H(9aA) 1 0.7018 0.3117 1.0029 0.074(1) H(9aB) 1 0.8314 0.2670 1.0604 0.074(1) H(10c) 1 0.6981 0.3163 0.8058 0.074(1) H(10d) 1 0.8375 0.3423 0.9103 0.074(1) H(11c) 1 0.8635 0.2638 0.7718 0.074(1) H(11d) 1 0.9315 0.2357 0.9121 0.074(1) H(12c) 1 0.8041 0.1472 0.7734 0.074(1) H(12d) 1 0.6775 0.1940 0.7208 0.074(1) H(2bA) 1 -0.0309 0.0892 0.6987 0.074(1) H(2bB) 1 -0.0417 0.0640 0.5631 0.074(1) H(4bA) 1 0.1702 -0.0861 0.7941 0.074(1) H(4bB) 1 0.0039 -0.0840 0.7322 0.074(1) H(5bA) 1 0.1784 0.0398 0.5589 0.074(1) H(5bB) 1 0.3163 0.0409 0.6858 0.074(1) H(5bc) 1 0.2455 0.1102 0.6211 0.074(1) H(6bA) 1 0.1792 0.0990 0.8905 0.074(1) H(7bA) 1 0.3384 0.1770 0.8164 0.074(1) H(8bA) 1 0.2642 0.2051 1.0050 0.074(1) H(8bB) 1 0.4096 0.1839 1.0372 0.074(1) H(9bA) 1 0.3956 0.3045 1.0600 0.074(1) H(9bB) 1 0.4278 0.2888 0.9478 0.074(1) H(10A) 1 0.1715 0.3194 0.9064 0.074(1) H(10B) 1 0.2576 0.3721 0.8775 0.074(1) H(11A) 1 0.1068 0.3174 0.6868 0.074(1) H(11B) 1 0.2531 0.2965 0.7217 0.074(1) H(12A) 1 0.1168 0.1975 0.6633 0.074(1) H(12B) 1 0.0813 0.2131 0.7732 0.074(1) 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 O(1A) 0.048(1) 0.015(1) 0.033(1) 0.063(1) 0.005(1) 0.068(1) C(1A) 0.050(1) 0.002(1) 0.022(1) 0.057(1) 0.004(1) 0.050(1) C(2A) 0.097(1) -0.003(1) 0.042(1) 0.073(1) 0.003(1) 0.067(1) C(3A) 0.077(1) -0.002(1) 0.034(1) 0.055(1) -0.001(1) 0.072(1) C(4A) 0.111(1) -0.012(1) 0.039(1) 0.084(1) -0.027(1) 0.078(1) C(5A) 0.072(1) 0.013(1) 0.043(1) 0.076(1) 0.018(1) 0.080(1) C(6A) 0.040(1) 0.007(1) 0.019(1) 0.052(1) -0.000(1) 0.045(1) C(7A) 0.043(1) 0.004(1) 0.021(1) 0.057(1) 0.002(1) 0.044(1) C(8A) 0.060(1) -0.003(1) 0.034(1) 0.059(1) -0.003(1) 0.057(1) C(9A) 0.088(1) -0.012(1) 0.047(1) 0.068(1) -0.015(1) 0.067(1) C(10A) 0.101(1) -0.010(1) 0.048(1) 0.062(1) -0.022(1) 0.070(1) C(11A) 0.077(1) -0.001(1) 0.045(1) 0.077(1) -0.018(1) 0.064(1) C(12A) 0.059(1) -0.002(1) 0.036(1) 0.056(1) -0.004(1) 0.060(1) O(1B) 0.045(1) 0.012(1) 0.021(1) 0.048(1) 0.003(1) 0.060(1) C(1B) 0.050(1) -0.002(1) 0.021(1) 0.047(1) 0.001(1) 0.047(1) C(2B) 0.056(1) -0.002(1) 0.013(1) 0.063(1) 0.000(1) 0.073(1) C(3B) 0.050(1) -0.005(1) 0.021(1) 0.052(1) -0.008(1) 0.057(1) C(4B) 0.079(1) -0.007(1) 0.034(1) 0.063(1) -0.021(1) 0.077(1) C(5B) 0.086(1) -0.010(1) 0.041(1) 0.066(1) -0.010(1) 0.066(1) C(6B) 0.041(1) 0.009(1) 0.023(1) 0.048(1) 0.004(1) 0.050(1) C(7B) 0.044(1) 0.003(1) 0.022(1) 0.042(1) 0.005(1) 0.046(1) C(8B) 0.060(1) -0.002(1) 0.018(1) 0.060(1) 0.002(1) 0.052(1) C(9B) 0.063(1) -0.017(1) 0.023(1) 0.059(1) -0.003(1) 0.069(1) C(10B) 0.082(1) -0.006(1) 0.039(1) 0.053(1) 0.009(1) 0.077(1) C(11B) 0.094(1) 0.007(1) 0.029(1) 0.048(1) 0.017(1) 0.066(1) C(12B) 0.064(1) 0.003(1) 0.019(1) 0.054(1) 0.010(1) 0.049(1)