data_2001546 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 1993 _journal_volume C49 _journal_page_first 1378 _journal_page_last 1380 _publ_section_title ; ? ; loop_ _publ_author_name 'Freer, A.A.' 'Bunyan, J.M.' 'Shankland, N.' 'Sheen, D.B.' _chemical_formula_moiety ? _chemical_formula_sum 'C13 H18 O2' _chemical_formula_weight 206.3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2y1' _cell_length_a 12.462(3) _cell_length_b 8.035(3) _cell_length_c 13.539(4) _cell_angle_alpha 90. _cell_angle_beta 112.89(3) _cell_angle_gamma 90. _cell_volume 1248.8 _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 12 _cell_measurement_theta_max 15 _cell_measurement_temperature 291 _exptl_crystal_description 'Needle' _exptl_crystal_colour 'Colourless' _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.2 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.10 _exptl_crystal_density_meas ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _diffrn_radiation_type 'MoK\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device 'CAD-4' _diffrn_measurement_method '\w/2\q' _diffrn_reflns_number 2911 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_max 27 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 2 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 120 _diffrn_standards_decay_% <5 _reflns_number_total 2911 _reflns_number_observed 1259 _reflns_observed_criterion I>3.0\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.056 _refine_ls_wR_factor_obs 0.067 _refine_ls_goodness_of_fit_obs 3.09 _refine_ls_number_reflns 1259 _refine_ls_number_parameters 271 _refine_ls_hydrogen_treatment 'noref' _refine_ls_weighting_scheme '1/\s^2^(F~o~)' _refine_ls_shift/esd_max 0.22 _refine_diff_density_max 0.15 _refine_diff_density_min -0.19 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _atom_type_scat_source 'IntTabIV' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O(1A) -.9649(5) -.9020(10) -.7762(4) .093 O(2A) -1.0849(4) -.7330 -.8958(4) .076 C(1A) -.9875(7) -.7597(13) -.8305(6) .068 C(2A) -.8907(6) -.6410(12) -.8011(6) .077 C(3A) -.9005(7) -.5283(13) -.8955(6) .092 C(4A) -.8838(6) -.5465(12) -.6991(6) .063 C(5A) -.9503(7) -.4072(13) -.7049(6) .073 C(6A) -.9468(6) -.3258(12) -.6166(6) .066 C(7A) -.8766(7) -.3801(12) -.5159(7) .075 C(8A) -.8111(7) -.5229(13) -.5092(6) .082 C(9A) -.8140(7) -.6038(13) -.6016(6) .079 C(10A) -.8637(7) -.2878(15) -.4112(6) .092 C(11A) -.7653(7) -.1641(12) -.3729(5) .076 C(12A) -.7429(7) -.0998(15) -.2646(6) .105 C(13A) -.7843(7) -.0218(13) -.4485(7) .090 O(1B) -.2680(4) .0713(9) .0491(4) .075 O(2B) -.1496(5) -.1000(8) .1688(4) .087 C(1B) -.2439(7) -.0699(12) .1008(6) .061 C(2B) -.3420(6) -.1968(12) .0675(5) .068 C(3B) -.4567(6) -.1145(13) .0514(6) .094 C(4B) -.3400(6) -.2878(11) -.0325(5) .058 C(5B) -.2668(6) -.4213(11) -.0168(5) .059 C(6B) -.2623(6) -.5106(11) -.1041(5) .060 C(7B) -.3324(6) -.4670(11) -.2057(6) .058 C(8B) -.4058(7) -.3294(12) -.2216(6) .070 C(9B) -.4088(6) -.2404(11) -.1353(5) .062 C(10B) -.3372(6) -.5633(11) -.3051(5) .066 C(11B) -.4390(7) -.6831(12) -.3517(6) .074 C(12B) -.4338(10) -.8180(15) -.2766(8) .122 C(13B) -.4477(8) -.7513(13) -.4568(6) .107 H(O1A) -1.065 -.9751 -.8120 ? H(O1B) -.1687 .1309 .0866 ? H(1A) -.8100 -.7068 -.7825 ? H(2A) -.8319 -.4389 -.8766 ? H(3A) -.9051 -.6006 -.9617 ? H(4A) -.9814 -.462 -.9134 ? H(5A) -1.005 -.3595 -.7818 ? H(6A) -1.003 -.2199 -.6271 ? H(7A) -.7514 -.5663 -.4329 ? H(8A) -.7622 -.7144 -.5944 ? H(9A) -.9437 -.2199 -.4280 ? H(10A) -.8548 -.3756 -.3468 ? H(11A) -.6916 -.2254 -.3744 ? H(12A) -.6695 -.0149 -.2368 ? H(13A) -.8167 -.0399 -.2627 ? H(14A) -.7201 -.2057 -.212 ? H(15A) -.712 .065 -.4126 ? H(16A) -.7902 -.0703 -.5256 ? H(17A) -.8624 .0448 -.4608 ? H(1B) -.3211 -.2859 .1291 ? H(2B) -.5253 -.2066 .0289 ? H(3B) -.4531 -.0553 .1228 ? H(4B) -.4780 -.0246 -.0123 ? H(5B) -.2118 -.4594 .0654 ? H(6B) -.2041 -.6161 -.0915 ? H(7B) -.4634 -.2942 -.3035 ? H(8B) -.4588 -.1277 -.1497 ? H(9B) -.3351 -.4765 -.3647 ? H(10B) -.2592 -.6374 -.2794 ? H(11B) -.517 -.6141 -.3654 ? H(12B) -.5086 -.8973 -.3092 ? H(13B) -.3560 -.8873 -.2613 ? H(14B) -.4302 -.7684 -.2002 ? H(15B) -.5223 -.8323 -.4902 ? H(16B) -.4497 -.6576 -.5123 ? H(17B) -.3693 -.8241 -.4362 ?