data_2003242 _journal_name_full 'Acta Crystallographica' _journal_year 1995 _journal_volume C51 _journal_page_first 479 _journal_page_last 482 _publ_section_title ; Cyclic (1R,3R)-Dimethyltrimethylene [(5R)-2-Hydroxy-5-methyl-5-(2-methyl-1,3-dioxolan-2-yl)-1-cyclohexen -1-yl]phosphonate, A Stable Enol ; _chemical_formula_moiety 'C16 H27 O6 P1' _chemical_formula_sum 'C16 H27 O6 P1' _chemical_formula_weight 346.36 _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 10.677(7) _cell_length_b 16.763(8) _cell_length_c 10.015(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1793(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.28 _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 _cell_measurement_theta_max 30 _exptl_absorpt_coefficient_mu 0.17 _cell_measurement_temperature 295 _exptl_crystal_description 'irregular platelet' _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.20 _exptl_crystal_colour clear _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \q-2\q _exptl_absorpt_correction_type 'empirical' _exptl_absorpt_correction_t_min 0.897 _exptl_absorpt_correction_t_max 0.998 _diffrn_reflns_number 4495 _reflns_number_total 1804 _reflns_number_observed 1274 _reflns_observed_criterion I>2\s _diffrn_reflns_av_R_equivalents 0.034 _diffrn_reflns_theta_max 25 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 1 _diffrn_standards_number 4 _diffrn_standards_interval_count ; 500 reflections (for orientation) and every 240 min (for intensity) ; _diffrn_standards_interval_time ? _diffrn_standards_decay_% <0.3 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.037 _refine_ls_wR_factor_obs 0.048 _refine_ls_goodness_of_fit_obs 1.09 _refine_ls_number_reflns 1274 _refine_ls_number_parameters 212 _refine_ls_hydrogen_treatment ? _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(F) + (0.06F)^2^]' _refine_ls_shift/esd_max 0.02 _refine_diff_density_max 0.159 _refine_diff_density_min -0.187 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _atom_type_scat_source 'Cromer & Waber (1974)' _refine_ls_abs_structure_details ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv P(1) 0.40304(8) 0.99431(6) 0.6848(1) 0.0470(2) O(1) 0.5369(3) 1.1316(2) 0.5460(3) 0.0667(9) O(2) 0.3551(3) 1.0766(2) 0.6973(3) 0.0674(8) O(3) 0.4340(2) 0.9525(2) 0.8221(3) 0.0618(8) O(4) 0.3094(2) 0.9365(2) 0.6120(3) 0.0598(8) O(5) 0.8547(2) 0.8475(1) 0.6444(3) 0.0528(8) O(6) 0.7325(3) 0.7666(1) 0.5160(3) 0.0516(6) C(1) 0.5903(3) 1.0585(2) 0.5400(4) 0.0462(9) C(2) 0.5447(3) 0.9907(2) 0.5947(3) 0.0423(9) C(3) 0.6115(3) 0.9114(2) 0.5849(4) 0.0438(9) C(4) 0.7177(3) 0.9085(2) 0.4814(3) 0.0388(9) C(5) 0.7917(3) 0.9871(2) 0.4891(4) 0.0480(9) C(6) 0.7112(4) 1.0599(2) 0.4641(4) 0.052(1) C(7) 0.6609(4) 0.8985(2) 0.3418(4) 0.059(1) C(8) 0.8058(4) 0.8388(2) 0.5126(4) 0.0441(9) C(9) 0.9142(4) 0.8285(3) 0.4161(5) 0.063(1) C(21) 0.3467(4) 0.9047(3) 0.8969(5) 0.068(1) C(22) 0.2709(4) 0.8519(3) 0.8040(6) 0.089(1) C(23) 0.2117(4) 0.8959(3) 0.6891(5) 0.072(1) C(24) 0.4218(7) 0.8590(4) 0.9952(7) 0.144(2) C(25) 0.1109(4) 0.9518(3) 0.7309(6) 0.092(1) C(31) 0.8497(6) 0.7732(3) 0.7101(5) 0.091(1) C(32) 0.7779(6) 0.7204(3) 0.6224(6) 0.090(1) H(O1) 0.474(3) 0.124(2) 0.578(4) 0.07(1) H(7B) 0.6213 0.8477 0.3355 0.08 H(7C) 0.6005 0.9394 0.3266 0.08 H(7A) 0.7253 0.9020 0.2764 0.08 H(9B) 0.8827 0.8170 0.3293 0.08 H(9C) 0.9623 0.8763 0.4133 0.08 H(9A) 0.9659 0.7855 0.4452 0.08 H(24A) 0.3674 0.8261 1.0470 0.2 H(24C) 0.4647 0.8950 1.0524 0.2 H(24B) 0.4807 0.8264 0.9493 0.2 H(25A) 0.0888 0.9852 0.6579 0.1 H(25B) 0.1398 0.9837 0.8034 0.1 H(25C) 0.0393 0.9221 0.7583 0.1 H(3A) 0.5514 0.8718 0.5618 0.05 H(3B) 0.6462 0.8995 0.6702 0.05 H(5A) 0.8565 0.9857 0.4238 0.05 H(5B) 0.8277 0.9914 0.5757 0.05 H(6A) 0.7570 1.1060 0.4900 0.06 H(6B) 0.6926 1.0627 0.3712 0.06 H(21) 0.2865 0.9364 0.9425 0.09 H(22A) 0.2060 0.8273 0.8546 0.1 H(22B) 0.3248 0.8119 0.7687 0.1 H(23) 0.1711 0.8575 0.6338 0.09 H(31A) 0.8092 0.7785 0.7942 0.1 H(31B) 0.9321 0.7528 0.7230 0.1 H(32A) 0.8303 0.6789 0.5892 0.1 H(32B) 0.7097 0.6975 0.6704 0.1 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 P(1) 0.0348(4) -0.0009(5) 0.0015(4) 0.0582(5) -0.0136(5) 0.0480(4) O(1) 0.071(2) 0.011(1) 0.007(2) 0.045(1) 0.007(1) 0.085(2) O(2) 0.052(1) 0.008(1) 0.009(2) 0.065(1) -0.024(2) 0.086(2) O(3) 0.049(1) -0.016(1) 0.006(1) 0.090(2) 0.001(1) 0.047(1) O(4) 0.039(1) -0.004(1) 0.005(1) 0.078(2) -0.024(1) 0.061(2) O(5) 0.057(1) 0.004(1) -0.015(1) 0.048(1) 0.000(1) 0.053(2) O(6) 0.059(1) -0.007(1) -0.003(1) 0.039(1) 0.001(1) 0.056(1) C(1) 0.046(2) 0.008(2) -0.007(2) 0.045(2) 0.001(2) 0.048(2) C(2) 0.037(2) 0.004(2) -0.001(2) 0.046(2) -0.002(2) 0.043(2) C(3) 0.038(2) -0.003(2) 0.004(2) 0.045(2) -0.000(2) 0.048(2) C(4) 0.034(2) -0.006(2) 0.002(2) 0.043(2) 0.006(2) 0.039(2) C(5) 0.041(2) -0.009(2) 0.002(2) 0.048(2) 0.008(2) 0.055(2) C(6) 0.057(2) -0.008(2) 0.003(2) 0.045(2) 0.008(2) 0.055(2) C(7) 0.061(2) 0.001(2) -0.007(2) 0.070(2) 0.002(2) 0.046(2) C(8) 0.044(2) -0.002(2) 0.006(2) 0.045(2) -0.004(2) 0.043(2) C(9) 0.053(2) 0.007(2) 0.014(2) 0.062(2) -0.001(2) 0.076(3) C(21) 0.066(2) -0.002(2) 0.016(2) 0.077(3) 0.004(2) 0.064(3) C(22) 0.081(3) -0.014(2) 0.028(3) 0.061(2) -0.012(3) 0.123(4) C(23) 0.051(2) -0.022(2) 0.015(2) 0.084(3) -0.037(2) 0.083(3) C(24) 0.147(6) -0.019(5) -0.005(5) 0.144(5) 0.079(4) 0.142(5) C(25) 0.041(2) -0.007(3) 0.019(3) 0.117(3) -0.039(3) 0.119(4) C(31) 0.153(5) 0.013(3) -0.037(3) 0.049(2) 0.006(2) 0.072(3) C(32) 0.111(4) -0.015(3) -0.006(4) 0.068(2) 0.035(2) 0.091(3)