data_2006907 _journal_name_full 'Acta Crystallographica' _journal_year 1998 _journal_volume C54 _journal_page_first 89 _journal_page_last 91 _publ_section_title ; 3\a,4\b-Dihydroxy-5\a-androstan-17-one ; loop_ _publ_author_name 'Paix\~ao, J. A.' 'Andrade, L. C. R.' 'de Almeida, M. J.' 'Costa, M. M. R. R.' 'Tavares da Silva, E. J.' "S\'a e Melo, M. L." 'Campos Neves, A. S.' _chemical_formula_moiety 'C19 H30 O3' _chemical_formula_sum 'C19 H30 O3' _chemical_formula_structural 'C19 H30 O3' _chemical_formula_weight 306.43 _chemical_melting_point 233(1)_C _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' 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' _cell_length_a 6.068(2) _cell_length_b 11.118(3) _cell_length_c 24.925(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1681.4(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.210 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .034 _refine_ls_wR_factor_obs .078 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .1519(3) .6033(2) .69520(7) .0416(4) Uani d . 1 . C H1A .1232(3) .6570(2) .72508(7) .062 Uiso calc R 1 . H H1B .0280(3) .6089(2) .67076(7) .062 Uiso calc R 1 . H C2 .1668(3) .4747(2) .71630(8) .0487(5) Uani d . 1 . C H2A .2783(3) .4713(2) .74415(8) .073 Uiso calc R 1 . H H2B .0268(3) .4529(2) .73238(8) .073 Uiso calc R 1 . H C3 .2228(3) .3844(2) .67335(8) .0454(5) Uani d . 1 . C H3 .2444(3) .3053(2) .68992(8) .068 Uiso calc R 1 . H C4 .4317(3) .4203(2) .64386(8) .0396(4) Uani d . 1 . C H4 .4498(3) .3668(2) .61291(8) .059 Uiso calc R 1 . H C5 .4181(3) .5496(2) .62343(7) .0338(4) Uani d . 1 . C H5 .2926(3) .5499(2) .59869(7) .051 Uiso calc R 1 . H C6 .6145(3) .5843(2) .58907(7) .0418(5) Uani d . 1 . C H6A .6405(3) .5220(2) .56254(7) .063 Uiso calc R 1 . H H6B .7447(3) .5902(2) .61150(7) .063 Uiso calc R 1 . H C7 .5762(3) .7041(2) .56068(7) .0429(5) Uani d . 1 . C H7A .4633(3) .6935(2) .53352(7) .064 Uiso calc R 1 . H H7B .7109(3) .7280(2) .54269(7) .064 Uiso calc R 1 . H C8 .5053(3) .8044(2) .59895(7) .0357(4) Uani d . 1 . C H8 .6306(3) .8251(2) .62197(7) .054 Uiso calc R 1 . H C9 .3118(3) .7642(2) .63490(7) .0351(4) Uani d . 1 . C H9 .1902(3) .7453(2) .61042(7) .053 Uiso calc R 1 . H C10 .3608(3) .6459(2) .66599(6) .0337(4) Uani d . 1 . C C11 .2285(3) .8672(2) .67067(8) .0484(5) Uani d . 1 . C H11A .0978(3) .8406(2) .68969(8) .073 Uiso calc R 1 . H H11B .3404(3) .8860(2) .69717(8) .073 Uiso calc R 1 . H C12 .1732(3) .9813(2) .63926(9) .0532(5) Uani d . 1 . C H12A .0465(3) .9664(2) .61647(9) .080 Uiso calc R 1 . H H12B .1350(3) 1.0451(2) .66411(9) .080 Uiso calc R 1 . H C13 .3668(3) 1.0208(2) .60495(7) .0427(5) Uani d . 1 . C C14 .4355(3) .9160(2) .56834(7) .0404(5) Uani d . 1 . C H14 .3023(3) .8931(2) .54856(7) .061 Uiso calc R 1 . H C15 .5885(4) .9745(2) .52700(8) .0585(6) Uani d . 1 . C H15A .5948(4) .9276(2) .49424(8) .088 Uiso calc R 1 . H H15B .7365(4) .9838(2) .54116(8) .088 Uiso calc R 1 . H C16 .4792(5) 1.0977(2) .51716(9) .0670(7) Uani d . 1 . C H16A .5889(5) 1.1612(2) .51659(9) .101 Uiso calc R 1 . H H16B .4007(5) 1.0980(2) .48326(9) .101 Uiso calc R 1 . H C17 .3213(4) 1.1153(2) .56339(9) .0548(6) Uani d . 1 . C C18 .5569(4) 1.0702(2) .63951(8) .0539(5) Uani d . 1 . C H18A .6119(16) 1.0075(4) .6624(4) .081 Uiso calc R 1 . H H18B .5041(7) 1.1356(9) .6611(4) .081 Uiso calc R 1 . H H18C .6732(11) 1.0982(12) .61658(8) .081 Uiso calc R 1 . H C19 .5445(3) .6664(2) .70722(7) .0424(5) Uani d . 1 . C H19A .4948(8) .7222(9) .7340(3) .064 Uiso calc R 1 . H H19B .6722(8) .6984(11) .68950(11) .064 Uiso calc R 1 . H H19C .5816(15) .5913(3) .7240(4) .064 Uiso calc R 1 . H O3 .0405(2) .37840(13) .63684(6) .0526(4) Uani d . 1 . O H3A .059(2) .3223(15) .6160(7) .079 Uiso calc R 1 . H O4 .6084(2) .39824(13) .68047(5) .0513(4) Uani d . 1 . O H4A .7263(3) .404(3) .6646(3) .077 Uiso calc R 1 . H O17 .1794(3) 1.1922(2) .56542(7) .0815(6) Uani d . 1 . O loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 .0329(9) .0520(11) .0401(10) .0031(9) .0067(8) -.0004(9) C2 .0413(11) .0622(13) .0427(11) -.0059(10) .0048(9) .0112(10) C3 .0361(10) .0466(11) .0534(12) -.0002(9) -.0025(9) .0113(10) C4 .0317(9) .0427(10) .0446(10) .0052(8) -.0052(9) .0017(9) C5 .0270(9) .0398(10) .0345(9) .0039(8) -.0012(8) .0011(8) C6 .0399(11) .0436(11) .0420(10) .0080(9) .0107(9) -.0043(9) C7 .0463(11) .0453(11) .0371(10) .0015(10) .0141(10) -.0008(8) C8 .0351(10) .0409(10) .0313(9) .0016(9) .0028(8) -.0011(8) C9 .0304(9) .0418(10) .0331(9) .0065(8) -.0001(8) -.0022(8) C10 .0276(9) .0428(10) .0307(9) .0033(8) .0023(8) .0017(7) C11 .0498(12) .0489(12) .0464(11) .0109(10) .0126(10) -.0021(9) C12 .0535(13) .0460(11) .0601(13) .0129(10) .0023(11) -.0037(11) C13 .0496(12) .0401(10) .0386(10) .0058(9) -.0073(10) -.0018(8) C14 .0442(11) .0403(10) .0366(10) -.0006(9) -.0029(9) -.0008(8) C15 .080(2) .0499(12) .0452(12) -.0063(13) .0125(12) .0052(10) C16 .100(2) .0486(13) .0530(13) -.0108(13) -.0089(13) .0097(11) C17 .0735(15) .0343(10) .0567(13) -.0002(12) -.0256(12) -.0034(10) C18 .0618(13) .0499(12) .0501(12) .0037(11) -.0144(11) -.0060(10) C19 .0395(11) .0498(11) .0378(10) .0010(9) -.0024(9) .0030(9) O3 .0339(7) .0572(9) .0668(10) -.0021(6) -.0068(7) -.0035(8) O4 .0345(7) .0574(8) .0621(8) .0091(7) -.0044(7) .0126(8) O17 .1115(15) .0552(9) .0779(11) .0275(11) -.0277(11) .0026(9) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . 1.526(3) ? C1 C10 . 1.537(2) ? C2 C3 . 1.507(3) yes C3 O3 . 1.434(2) yes C3 C4 . 1.519(3) yes C4 O4 . 1.429(2) yes C4 C5 . 1.528(2) ? C5 C6 . 1.517(2) ? C5 C10 . 1.547(2) ? C10 C19 . 1.533(2) ? C10 C9 . 1.555(2) ? C9 C11 . 1.537(3) ? C9 C8 . 1.543(2) ? C8 C14 . 1.517(3) ? C8 C7 . 1.529(2) ? C7 C6 . 1.526(3) ? C11 C12 . 1.527(3) ? C12 C13 . 1.518(3) ? C13 C17 . 1.501(3) yes C13 C14 . 1.538(3) ? C13 C18 . 1.541(3) ? C14 C15 . 1.532(3) ? C15 C16 . 1.542(3) ? C16 C17 . 1.511(3) yes O17 C17 . 1.215(3) yes