#------------------------------------------------------------------------------ #$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $ #$Revision: 846 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2003649.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_2003649 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1444 _journal_page_last 1447 _publ_section_title ; Cholesteryl 4-(8-Octenyloxy)benzoate ; _chemical_formula_sum 'C42 H64 O3' _chemical_formula_structural 'C42 H64 O3' _chemical_formula_weight 616.93 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 15.134(2) _cell_length_b 7.403(2) _cell_length_c 17.270(2) _cell_angle_alpha 90.00000 _cell_angle_beta 105.25(1) _cell_angle_gamma 90.00000 _cell_volume 1866.7(6) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.098 _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 9.33 _cell_measurement_theta_max 13.88 _exptl_absorpt_coefficient_mu 0.07 _cell_measurement_temperature 293 _exptl_crystal_description parallelepiped _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.30 _exptl_crystal_colour colorless _chemical_compound_source 'synthesized by authors' _diffrn_measurement_device Enraf_Nonius_CAD4 _diffrn_measurement_method '\w/2\q' _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.9758 _exptl_absorpt_correction_T_max 0.9855 _diffrn_reflns_number 8455 _reflns_number_total 5822 _reflns_number_observed 2545 _reflns_observed_criterion '>2.0\s(I)' _diffrn_reflns_av_R_equivalents .058 _diffrn_reflns_theta_max 29.97 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _reflns_limit_h_min 0 _reflns_limit_h_max 21 _reflns_limit_k_min 0 _reflns_limit_k_max 10 _reflns_limit_l_min -24 _reflns_limit_l_max 23 _diffrn_standards_number 3 _diffrn_standards_interval_count 120 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .059 _refine_ls_wR_factor_obs .050 _refine_ls_wR_factor_all .079 _refine_ls_goodness_of_fit_obs 1.549 _refine_ls_goodness_of_fit_all 1.492 _refine_ls_number_reflns 2545 _refine_ls_number_parameters 597 _refine_ls_hydrogen_treatment refxyz _refine_ls_weighting_scheme '1/[\s^2^(F) + 0.00025F^2^]' _refine_ls_shift/esd_max .1 _refine_diff_density_max .721 _refine_diff_density_min -.516 _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 ? 'International Tables Vol IV Tables 2.2B and 2.3.1' .002 .002 H ? 'International Tables Vol IV Tables 2.2B and 2.3.1' 0 0 O ? 'International Tables Vol IV Tables 2.2B and 2.3.1' .008 .006 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O3 .0612(2) .2589(8) .6159(2) .052(2) O28 .0086(2) .303(1) .4834(2) .077(2) O32 .4403(2) .3283(9) .5345(2) .061(2) C1 -.1693(4) .383(1) .6460(4) .058(3) C2 -.0775(4) .412(1) .6266(4) .063(4) C3 -.0313(3) .234(1) .6233(3) .050(3) C4 -.0209(3) .126(1) .7001(3) .054(3) C5 -.1107(3) .108(1) .7235(3) .046(3) C6 -.1377(4) -.051(1) .7423(3) .050(3) C7 -.2222(4) -.082(1) .7701(3) .050(3) C8 -.2632(3) .092(1) .7931(3) .044(3) C9 -.2608(3) .2414(9) .7324(3) .039(2) C10 -.1627(3) .283(1) .7249(3) .044(3) C11 -.3120(4) .411(1) .7473(4) .062(3) C12 -.4092(4) .374(1) .7596(4) .054(3) C13 -.4043(3) .232(1) .8263(3) .045(3) C14 -.3597(3) .065(1) .7998(3) .043(3) C15 -.3784(4) -.083(1) .8543(4) .058(3) C16 -.4728(4) -.038(1) .8661(4) .059(3) C17 -.4966(3) .154(1) .8321(3) .046(3) C18 -.3491(4) .304(1) .9070(3) .065(3) C19 -.1089(4) .399(1) .7968(4) .066(4) C20 -.5537(3) .260(1) .8794(3) .052(3) C21 -.5721(5) .455(1) .8525(5) .079(4) C22 -.6460(4) .164(1) .8721(4) .057(3) C23 -.6970(4) .223(1) .9315(4) .062(3) C24 -.7856(4) .124(1) .9241(4) .067(4) C25 -.8363(4) .172(1) .9865(4) .085(5) C26 -.8664(5) .367(2) .9846(5) .102(6) C27 -.9183(6) .046(2) .9779(6) .122(7) C28 .0723(3) .287(1) .5424(3) .053(3) C29 .1695(3) .305(1) .5417(3) .045(3) C30 .2418(3) .296(1) .6109(3) .050(3) C31 .3304(3) .306(1) .6066(3) .049(3) C32 .3503(3) .322(1) .5334(3) .052(3) C33 .2790(3) .333(1) .4641(3) .053(3) C34 .1898(3) .324(1) .4695(3) .050(3) C35 .4648(3) .330(1) .4597(3) .057(3) C36 .5658(4) .326(1) .4739(3) .058(3) C37 .5942(4) .318(1) .3969(3) .059(3) C38 .6957(3) .307(1) .4059(3) .054(3) C39 .7192(3) .296(1) .3263(3) .061(3) C40 .8188(4) .274(1) .3297(4) .072(4) C41 .8379(5) .261(2) .2517(5) .103(6) C42 .8585(8) .138(2) .2127(7) .160(9) H1a -.207(3) .288(8) .606(3) .05700 H1b -.193(3) .493(7) .655(3) .05700 H2a -.037(3) .495(7) .669(3) .05900 H2b -.080(3) .482(7) .581(3) .05900 H3 -.064(3) .149(7) .578(3) .04600 H4a .030(3) .213(7) .744(2) .05300 H4b -.000(3) -.017(7) .696(2) .05300 H6 -.106(3) -.159(7) .741(2) .04600 H7a -.212(3) -.163(7) .812(3) .05000 H7b -.276(3) -.142(7) .733(3) .05000 H8 -.220(3) .121(6) .844(2) .04100 H9 -.305(2) .190(5) .670(2) .03700 H11a -.314(3) .502(7) .707(3) .05800 H11b -.273(3) .474(7) .802(3) .05800 H12a -.448(3) .301(7) .707(2) .05100 H12b -.431(3) .496(7) .775(3) .05100 H14 -.400(3) .035(6) .744(3) .04300 H15a -.336(3) -.075(7) .899(3) .05500 H15b -.380(3) -.188(7) .828(3) .05500 H16a -.470(3) -.053(7) .920(3) .05600 H16b -.521(3) -.117(7) .846(3) .05600 H17 -.537(3) .133(7) .784(3) .04400 H18a -.343(3) .202(7) .946(3) .06000 H18b -.283(3) .305(7) .911(2) .06000 H18c -.375(3) .402(7) .927(3) .06000 H19a -.119(3) .344(8) .845(3) .06400 H19b -.047(3) .390(7) .799(3) .06400 H19c -.131(3) .525(8) .790(3) .06400 H20 -.521(3) .271(7) .938(2) .04900 H21a -.608(3) .431(8) .788(3) .07800 H21b -.620(4) .509(8) .873(3) .07800 H21c -.521(4) .503(9) .857(3) .07800 H22a -.626(3) .014(7) .890(2) .05400 H22b -.684(3) .176(7) .821(3) .05400 H23a -.707(3) .355(8) .932(3) .06100 H23b -.657(3) .196(7) .987(3) .06100 H24a -.825(3) .180(7) .872(3) .06300 H24b -.770(4) -.012(8) .923(3) .06300 H25 -.795(4) .135(9) 1.040(3) .08100 H26a -.919(4) .30(1) .932(3) .10100 H26b -.817(4) .44(1) .988(4) .10100 H26c -.908(4) .38(1) 1.018(3) .10100 H27a -.960(4) .05(1) 1.017(4) .12700 H27b -.903(5) -.10(1) .975(4) .12700 H27c -.961(4) .05(1) .911(4) .12700 H30 .225(3) .275(7) .657(2) .04700 H31 .385(3) .298(6) .652(2) .04600 H33 .290(3) .333(7) .411(3) .05200 H34 .137(3) .334(7) .422(2) .04800 H35a .441(3) .454(7) .430(3) .05300 H35b .435(3) .226(8) .428(3) .05300 H36a .584(4) .231(8) .499(3) .05700 H36b .596(3) .428(8) .509(3) .05700 H37a .572(3) .428(7) .364(3) .05600 H37b .568(3) .218(7) .370(3) .05600 H38a .731(3) .202(7) .445(3) .05100 H38b .716(3) .420(7) .429(3) .05100 H39a .693(3) .402(7) .295(3) .05800 H39b .691(3) .188(7) .296(3) .05800 H40a .838(4) .188(8) .355(4) .06600 H40b .856(4) .372(8) .363(3) .06600 H41 .833(4) .38(1) .218(4) .09700 H42a .867(5) .08(1) .154(4) .15100 H42b .855(6) .00(6) .249(5) .15100 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 O3 .041(2) .001(2) .017(1) .070(3) .007(2) .047(2) O28 .048(2) -.001(3) .007(2) .133(4) .008(3) .047(2) O32 .048(2) -.003(2) .022(2) .083(3) -.002(2) .056(2) C1 .057(4) .011(3) .028(3) .056(4) .022(3) .068(4) C2 .055(4) -.001(3) .034(3) .063(4) .026(3) .079(4) C3 .041(3) .002(3) .019(2) .061(4) .000(3) .053(3) C4 .048(3) .012(3) .023(3) .050(4) .015(3) .067(3) C5 .050(3) .007(3) .013(2) .047(3) .007(3) .040(3) C6 .057(3) .019(3) .023(3) .043(3) .007(3) .056(3) C7 .063(3) .003(3) .020(3) .037(3) .008(3) .053(3) C8 .048(3) .002(2) .014(2) .036(3) .001(2) .047(3) C9 .042(3) .003(2) .015(2) .034(3) .007(2) .044(3) C10 .042(3) -.002(3) .015(2) .040(3) .003(3) .051(3) C11 .061(4) .004(3) .031(3) .043(4) .019(3) .088(4) C12 .050(3) .007(3) .030(3) .039(3) .017(3) .080(4) C13 .044(3) -.000(3) .014(2) .044(3) .001(3) .049(3) C14 .048(3) .002(3) .010(2) .040(3) .003(2) .040(3) C15 .069(4) .003(3) .033(3) .051(4) .007(3) .065(4) C16 .059(4) -.001(3) .029(3) .045(3) .009(3) .081(4) C17 .043(3) -.006(3) .011(2) .053(4) -.001(3) .041(3) C18 .052(3) -.010(4) .016(3) .074(4) -.023(3) .067(4) C19 .051(3) -.006(3) .022(3) .068(4) -.010(4) .080(4) C20 .049(3) -.003(3) .018(2) .054(4) -.006(3) .057(3) C21 .075(5) .008(4) .053(5) .066(5) .003(4) .112(5) C22 .051(3) -.007(3) .020(3) .068(4) -.007(3) .056(3) C23 .050(3) -.000(3) .030(3) .077(5) -.002(4) .066(3) C24 .055(3) -.005(4) .018(3) .091(5) .003(4) .058(3) C25 .053(4) .011(4) .020(3) .131(7) .018(5) .072(4) C26 .049(4) .017(5) .031(4) .16(1) .005(6) .108(6) C27 .074(5) -.038(6) .042(5) .17(1) .025(8) .128(7) C28 .051(3) .005(3) .020(3) .058(4) .004(3) .055(3) C29 .046(3) -.000(3) .013(2) .043(3) .001(3) .048(3) C30 .052(3) .007(3) .020(2) .060(4) .011(3) .041(3) C31 .047(3) .002(3) .011(2) .061(4) -.000(3) .040(3) C32 .051(3) .001(3) .022(3) .048(3) .004(3) .061(3) C33 .063(3) -.005(3) .025(3) .059(4) -.001(3) .042(3) C34 .048(3) -.002(3) .012(2) .063(4) .000(3) .039(3) C35 .054(4) -.006(3) .028(3) .058(4) -.000(4) .066(4) C36 .058(4) .003(3) .026(3) .049(4) .003(3) .072(4) C37 .055(3) -.004(3) .024(3) .057(4) .001(3) .070(4) C38 .048(3) -.002(3) .020(3) .049(3) .003(3) .067(3) C39 .050(3) -.002(3) .015(3) .075(4) .001(4) .059(3) C40 .054(4) -.002(4) .022(3) .093(6) .003(4) .071(4) C41 .081(4) -.010(6) .047(4) .136(8) -.000(6) .106(6) C42 .166(9) .037(9) .056(7) .19(1) -.043(9) .132(9)