data_2006431 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1070 _journal_page_last 1073 _publ_section_title ; Hydrogen-Bonding Networks Involving Water in Amphiphilic N-Dodecanoyl-L-serine Monohydrate ; loop_ _publ_author_name 'Schade, Boris' 'Fuhrhop, J\"urgen-Hinrich' 'Hubert, Vera' 'Weber, Manuela' 'Luger, Peter' _chemical_formula_sum 'C15 H29 N O4, H2 O' _chemical_formula_structural 'C15H29O4N ,H2O' _chemical_formula_weight 305.41 _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+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 4.934(2) _cell_length_b 7.4220(10) _cell_length_c 48.5610(10) _cell_angle_alpha 90.000(10) _cell_angle_beta 90.00(2) _cell_angle_gamma 90.00(2) _cell_volume 1778.3(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.141 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0336 _refine_ls_wR_factor_obs .0787 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 O11 .9523(3) -.4640(2) .31731(3) .0528(4) Uani d . 1 . O O12 .6643(3) -.5877(2) .28766(3) .0555(4) Uani d . 1 . O O3 .7879(3) -.1686(2) .26363(3) .0520(4) Uani d . 1 . O O4 .2471(3) -.0304(2) .32571(3) .0447(3) Uani d . 1 . O N4 .6579(3) -.1578(2) .32158(3) .0377(4) Uani d . 1 . N C1 .7494(4) -.4565(2) .30387(4) .0374(4) Uani d . 1 . C C2 .5613(4) -.2967(2) .30293(4) .0357(4) Uani d . 1 . C C3 .5322(4) -.2272(3) .27349(4) .0429(4) Uani d . 1 . C C4 .4921(4) -.0311(2) .33158(3) .0348(4) Uani d . 1 . C C5 .6156(4) .1090(3) .35020(4) .0423(5) Uani d . 1 . C C6 .4204(4) .2571(3) .35811(4) .0440(5) Uani d . 1 . C C7 .5448(5) .4011(3) .37647(5) .0469(5) Uani d . 1 . C C8 .3437(5) .5475(3) .38424(5) .0508(5) Uani d . 1 . C C9 .4604(5) .6938(3) .40255(5) .0532(5) Uani d . 1 . C C10 .2549(6) .8360(3) .41083(5) .0563(5) Uani d . 1 . C C11 .3684(6) .9826(3) .42949(5) .0600(6) Uani d . 1 . C C12 .1635(6) 1.1224(3) .43815(6) .0622(7) Uani d . 1 . C C13 .2765(7) 1.2700(3) .45637(6) .0714(7) Uani d . 1 . C C14 .0798(8) 1.4119(4) .46492(7) .0894(10) Uani d . 1 . C C15 .2040(16) 1.5568(6) .48300(10) .126(2) Uani d . 1 . C H12O .804(6) -.671(4) .2863(6) .093(9) Uiso d . 1 . H H3O .813(6) -.224(3) .2501(6) .073(9) Uiso d . 1 . H H4N .830(4) -.150(3) .3242(4) .035(5) Uiso d . 1 . H H2 .373(4) -.333(2) .3083(3) .032(4) Uiso d . 1 . H H3A .397(5) -.122(3) .2733(4) .058(6) Uiso d . 1 . H H3B .456(4) -.327(3) .2620(4) .042(5) Uiso d . 1 . H H5A .681(5) .054(3) .3662(4) .052(6) Uiso d . 1 . H H5B .774(5) .153(3) .3410(4) .056(6) Uiso d . 1 . H H6A .260(5) .208(3) .3680(4) .055(6) Uiso d . 1 . H H6B .340(5) .316(4) .3398(5) .073(7) Uiso d . 1 . H H7A .616(5) .350(3) .3922(5) .057(6) Uiso d . 1 . H H7B .708(5) .453(3) .3671(4) .058(6) Uiso d . 1 . H H8A .181(5) .492(3) .3935(5) .060(7) Uiso d . 1 . H H8B .278(5) .603(3) .3657(5) .062(6) Uiso d . 1 . H H9A .540(6) .641(3) .4192(5) .077(8) Uiso d . 1 . H H9B .628(6) .749(3) .3943(5) .076(8) Uiso d . 1 . H H10A .190(5) .894(3) .3937(5) .061(7) Uiso d . 1 . H H10B .101(6) .778(3) .4188(5) .072(8) Uiso d . 1 . H H11A .523(6) 1.048(3) .4192(5) .068(7) Uiso d . 1 . H H11B .443(5) .926(3) .4461(5) .064(7) Uiso d . 1 . H H12A .011(8) 1.058(5) .4478(7) .122(12) Uiso d . 1 . H H12B .100(7) 1.174(4) .4211(7) .099(10) Uiso d . 1 . H H13A .427(7) 1.321(5) .4478(7) .104(12) Uiso d . 1 . H H13B .348(6) 1.211(4) .4735(7) .101(10) Uiso d . 1 . H H14A .015(8) 1.464(5) .4459(7) .121 Uiso d . 1 . H H14B -.085(8) 1.342(5) .4747(7) .121 Uiso d . 1 . H H15A .353(10) 1.620(6) .4726(9) .152(19) Uiso d . 1 . H H15B .092(10) 1.629(7) .4885(9) .15(2) Uiso d . 1 . H H15C .264(9) 1.501(5) .5005(8) .128(15) Uiso d . 1 . H O1W .0114(3) .1433(2) .28131(3) .0468(3) Uani d . 1 . O H1W -.065(6) .059(4) .2753(6) .079(10) Uiso d . 1 . H H2W .107(7) .105(5) .2972(7) .120(12) Uiso d . 1 . H 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 O11 .0436(8) .0423(7) .0725(9) .0058(6) -.0117(7) -.0015(7) O12 .0571(9) .0404(7) .0691(9) .0125(7) -.0127(7) -.0192(7) O3 .0619(10) .0478(8) .0463(8) -.0079(8) .0089(7) -.0092(7) O4 .0296(6) .0427(7) .0620(8) .0059(6) -.0035(6) -.0102(6) N4 .0293(8) .0378(8) .0461(8) .0013(7) -.0006(7) -.0068(7) C1 .0340(9) .0335(9) .0447(9) .0012(8) .0039(8) .0031(8) C2 .0284(9) .0337(9) .0452(10) -.0003(7) .0020(7) -.0065(7) C3 .0399(10) .0407(10) .0482(11) .0071(9) -.0064(9) -.0052(9) C4 .0327(10) .0323(8) .0396(8) .0028(8) .0018(7) .0000(7) C5 .0386(11) .0408(11) .0474(11) .0011(9) -.0018(9) -.0074(9) C6 .0408(11) .0380(10) .0533(11) .0014(8) .0005(9) -.0102(9) C7 .0467(11) .0427(10) .0511(11) -.0012(10) .0008(10) -.0073(9) C8 .0543(12) .0392(11) .0589(12) .0016(10) -.0043(10) -.0131(10) C9 .0582(14) .0399(11) .0615(13) -.0031(10) -.0053(11) -.0096(10) C10 .0652(14) .0403(11) .0635(13) .0001(12) -.0029(12) -.0133(10) C11 .073(2) .0427(12) .0647(15) -.0012(12) -.0049(13) -.0128(11) C12 .073(2) .0462(13) .067(2) -.0028(12) .0034(13) -.0165(11) C13 .097(2) .0498(14) .067(2) -.001(2) .000(2) -.0167(12) C14 .124(3) .059(2) .086(2) .004(2) .019(2) -.0252(14) C15 .206(6) .071(2) .101(3) -.012(3) .032(3) -.042(2) O1W .0511(9) .0339(7) .0553(8) .0035(7) .0039(7) .0008(6) 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 O11 C1 . 1.196(2) yes O12 C1 . 1.321(2) yes O12 H12O . .93(3) ? O3 C3 . 1.418(3) yes O3 H3O . .79(3) ? O4 C4 . 1.242(2) yes N4 C4 . 1.337(2) yes N4 C2 . 1.453(2) yes N4 H4N . .86(2) ? C1 C2 . 1.507(2) yes C2 C3 . 1.527(3) yes C2 H2 . 1.00(2) ? C3 H3A . 1.03(2) ? C3 H3B . 1.00(2) ? C4 C5 . 1.507(3) yes C5 C6 . 1.511(3) yes C5 H5A . .94(2) ? C5 H5B . .96(2) ? C6 C7 . 1.521(3) yes C6 H6A . .99(2) ? C6 H6B . 1.07(2) ? C7 C8 . 1.519(3) yes C7 H7A . .92(2) ? C7 H7B . 1.00(2) ? C8 C9 . 1.518(3) yes C8 H8A . 1.01(3) ? C8 H8B . 1.04(2) ? C9 C10 . 1.518(3) yes C9 H9A . .98(3) ? C9 H9B . 1.00(3) ? C10 C11 . 1.523(3) yes C10 H10A . .99(2) ? C10 H10B . .96(3) ? C11 C12 . 1.509(3) yes C11 H11A . 1.03(3) ? C11 H11B . .98(2) ? C12 C13 . 1.514(3) yes C12 H12A . 1.01(4) ? C12 H12B . .96(3) ? C13 C14 . 1.491(4) yes C13 H13A . .93(3) ? C13 H13B . 1.00(3) ? C14 C15 . 1.518(5) yes C14 H14A . 1.05(3) ? C14 H14B . 1.07(4) ? C15 H15A . 1.01(5) ? C15 H15B . .82(5) ? C15 H15C . .99(4) ? O1W H1W . .79(3) ? O1W H2W . .95(4) ? C2 O11 1_455 3.325(3) no H2 O11 1_455 2.33(2) no O12 O1W 1_645 2.649(2) no H12O O1W 1_645 1.73(3) no O1W O3 1_455 2.704(2) no H1W O3 1_455 1.92(3) no O3 O1W 4_645 2.774(2) no H3O O1W 4_645 2.01(3) no N4 O4 1_655 3.063(2) no H4N O4 1_655 2.24(2) no O1W O4 . 2.768(2) no H2W O4 . 1.85(4) no