data_2005263 _journal_name_full 'Acta Crystallographica' _journal_year 1996 _journal_volume C52 _journal_page_first 1997 _journal_page_last 2000 _publ_section_title ; 17\b-Estradiol 3-Benzoate ; _chemical_formula_sum 'C25 H28 O3' _chemical_formula_structural 'C25 H28 O3' _chemical_formula_weight 376.47 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_length_a 6.410(3) _cell_length_b 13.340(4) _cell_length_c 23.851(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 2040(1) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.226 _exptl_crystal_density_meas 1.225 _cell_measurement_temperature 293(2) 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 C1 1 .2346(5) -0.3346(2) -0.5991(1) .0579(6) C2 1 .1615(5) -0.4069(2) -0.5629(1) .0647(7) C3 1 -.0255(4) -0.3909(2) -0.5360(1) .0564(6) C4 1 -0.1390(4) -0.3059(2) -0.5443(1) .0551(6) C5 1 -.0662(4) -0.2324(2) -0.5815(1) .0465(5) C6 1 -0.1976(5) -0.1401(2) -0.5907(1) .0666(8) C7 1 -.0867(4) -.0568(2) -0.6217(1) .0563(6) C8 1 .0383(4) -.0976(2) -0.6708(1) .0416(5) C9 1 .2103(3) -0.1671(2) -0.6484(1) .0402(5) C10 1 .1239(3) -0.2467(2) -0.6091(1) .0420(5) C11 1 .3443(4) -0.2104(2) -0.6963(1) .0540(6) C12 1 .4338(4) -0.1283(2) -0.7343(1) .0554(6) C13 1 .2635(4) -.0588(2) -0.7563(1) .0496(5) C14 1 .1408(4) -.0168(2) -0.7063(1) .0460(5) C15 1 .0107(5) .0683(2) -0.7319(1) .0707(8) C16 1 .1522(6) .1091(3) -0.7797(2) .083(1) C17 1 .3419(5) .0396(2) -0.7819(1) .0626(7) C18 1 .1257(6) -0.1143(3) -0.7989(1) .0695(8) C19 1 -0.3752(5) -0.6860(2) -0.4658(1) .0727(8) C20 1 -0.3742(7) -0.7629(3) -0.4263(1) .091(1) C21 1 -0.2178(8) -0.7701(3) -0.3879(1) .091(1) C22 1 -.0633(7) -0.6994(3) -0.3865(1) .0829(9) C23 1 -.0612(5) -0.6224(2) -0.4253(1) .0664(7) C24 1 -0.2163(4) -0.6159(2) -0.4652(1) .0529(6) C25 1 -0.2116(4) -0.5371(2) -0.5093(1) .0540(6) O1 1 .4391(4) .0315(2) -0.8353(1) .0861(7) O2 1 -0.3017(4) -0.5410(2) -0.5531(1) .0884(7) O3 1 -.0857(4) -0.4615(1) -0.4948(1) .0709(6) H1 1 .362(5) -0.347(2) -0.620(1) .051(7) H2 1 .234(6) -0.468(2) -0.555(1) .09(1) H4 1 -0.294(5) -0.297(2) -0.526(1) .074(8) H61 1 -0.244(6) -0.120(3) -0.555(2) .10(1) H62 1 -0.34(1) -0.164(4) -0.609(2) .17(2) H71 1 .005(5) -.020(2) -0.595(1) .070(9) H72 1 -0.186(6) -.004(3) -0.634(1) .084(9) H8 1 -.067(4) -0.142(2) -0.695(1) .054(7) H9 1 .296(4) -0.126(2) -0.6261(9) .042(6) H111 1 .258(5) -0.260(2) -0.719(1) .077(9) H112 1 .469(5) -0.247(2) -0.680(1) .076(8) H121 1 .533(5) -.087(2) -0.711(1) .062(7) H122 1 .509(6) -0.155(2) -0.765(1) .078(9) H14 1 .255(5) .014(2) -0.680(1) .073(8) H151 1 -0.116(5) .038(3) -0.752(1) .08(1) H152 1 -.011(6) .120(2) -0.702(1) .077(9) H161 1 .066(7) .114(3) -0.819(2) .11(1) H162 1 .206(6) .180(3) -0.771(1) .09(1) H17 1 .444(5) .064(2) -0.754(1) .062(8) H181 1 .082(6) -0.179(3) -0.785(1) .09(1) H182 1 .201(6) -0.131(2) -0.833(2) .09(1) H183 1 .015(7) -.067(3) -0.809(2) .10(1) H19 1 -0.480(6) -0.672(3) -0.493(1) .10(1) H20 1 -0.495(8) -0.811(3) -0.430(2) .13(2) H21 1 -0.221(6) -0.831(3) -0.360(1) .10(1) H22 1 .063(8) -0.708(3) -0.358(2) .13(1) H23 1 .061(5) -0.576(2) -0.427(1) .076(9) H1O1 1 .34(1) .032(4) -0.861(2) .18(3)