data_2006035 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 480 _journal_page_last 482 _publ_section_title ; Cholamide Dihydrate ; _chemical_formula_moiety 'C24 H41 N1 O4, 2H2 O1' _chemical_formula_sum 'C24 H45 N1 O6' _chemical_formula_structural 'C24 H41 N1 O4, 2H2 O1' _chemical_formula_weight 443.63 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _cell_length_a 10.3344(7) _cell_length_b 10.8162(7) _cell_length_c 11.3620(7) _cell_angle_alpha 90.00 _cell_angle_beta 108.730(6) _cell_angle_gamma 90.00 _cell_volume 1202.8(3) _cell_formula_units_z 2 _exptl_crystal_density_diffrn 1.22 _cell_measurement_temperature 296 _refine_ls_R_factor_obs 0.042 _refine_ls_wR_factor_obs 0.114 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O3 1.3121(2) 0.1447(2) 0.9052(2) 0.0539(7) O7 0.7877(2) 0.2171(2) 0.8089(2) 0.0417(6) O12 0.9017(2) 0.6322(3) 0.8555(2) 0.0586(8) O24 0.2835(2) 0.8953(3) 0.9359(3) 0.0604(9) N24 0.4076(3) 0.7364(3) 1.0395(3) 0.0542(10) C1 1.1515(3) 0.3695(3) 0.6507(3) 0.0475(11) C2 1.2369(3) 0.3255(3) 0.7786(3) 0.0486(10) C3 1.2232(3) 0.1870(3) 0.7874(3) 0.0433(10) C4 1.0749(3) 0.1554(3) 0.7684(3) 0.0393(8) C5 0.9826(3) 0.1983(3) 0.6404(3) 0.0379(8) C6 0.8331(3) 0.1609(3) 0.6160(3) 0.0441(10) C7 0.7538(3) 0.2427(3) 0.6784(3) 0.0391(9) C8 0.7698(3) 0.3788(3) 0.6501(3) 0.0357(7) C9 0.9216(3) 0.4174(3) 0.6842(3) 0.0343(7) C10 0.9973(3) 0.3377(3) 0.6125(2) 0.0377(8) C11 0.9367(3) 0.5570(3) 0.6681(3) 0.0426(10) C12 0.8507(3) 0.6409(3) 0.7220(3) 0.0412(9) C13 0.6991(3) 0.6020(3) 0.6747(2) 0.0336(7) C14 0.6923(3) 0.4655(3) 0.7092(2) 0.0335(7) C15 0.5406(3) 0.4410(3) 0.6832(3) 0.0458(10) C16 0.4867(3) 0.5631(3) 0.7198(3) 0.0493(10) C17 0.6022(3) 0.6612(3) 0.7400(2) 0.0360(7) C18 0.6411(3) 0.6238(3) 0.5333(3) 0.0480(10) C19 0.9381(4) 0.3594(4) 0.4712(3) 0.0559(12) C20 0.5434(3) 0.7914(3) 0.6982(3) 0.0434(10) C21 0.6537(4) 0.8895(3) 0.7185(4) 0.0574(12) C22 0.4367(3) 0.8297(4) 0.7600(3) 0.0474(10) C23 0.4953(3) 0.8514(3) 0.9008(3) 0.0460(10) C24 0.3870(3) 0.8298(3) 0.9608(3) 0.0445(10) O80 0.9603(3) 0.3369(4) 1.0211(3) 0.0752(12) O90 1.1247(4) 0.5205(4) 1.0114(3) 0.0878(12) H1N 0.489(5) 0.691(4) 1.063(4) 0.066(12) H2N 0.333(6) 0.704(7) 1.061(6) 0.12(2) H81O 0.998(6) 0.403(6) 1.032(5) 0.077(18) H82O 0.881(8) 0.367(10) 1.045(7) 0.17(3) H3O 1.294 0.073 0.916 0.0700 H7O 0.847 0.265 0.8483 0.0540 H12O 0.936 0.698 0.8846 0.0760 H91O 1.154 0.591 1.070 0.1141 H92O 1.042 0.562 0.953 0.1141 H1A 1.1884 0.3337 0.5899 0.0620 H1E 1.1609 0.4586 0.6472 0.0620 H2E 1.3320 0.3471 0.7936 0.0630 H2A 1.2065 0.3659 0.8414 0.0630 H3A 1.2506 0.1478 0.7213 0.0560 H4A 1.0462 0.1949 0.8326 0.0510 H4E 1.0657 0.0667 0.7757 0.0510 H5A 1.0131 0.1525 0.5797 0.0490 H6A 0.7867 0.1620 0.5270 0.0570 H6E 0.8310 0.0766 0.6443 0.0570 H7E 0.6569 0.2222 0.6403 0.0510 H8A 0.7296 0.3888 0.5599 0.0460 H9A 0.9643 0.3992 0.7728 0.0450 H11A 0.9132 0.5745 0.5800 0.0560 H11E 1.0320 0.5788 0.7065 0.0560 H12E 0.8589 0.7266 0.6971 0.0530 H14A 0.7358 0.4593 0.7993 0.0440 H151 0.4957 0.4223 0.5961 0.0600 H152 0.5264 0.3728 0.7332 0.0600 H161 0.4054 0.5896 0.6544 0.0640 H162 0.4639 0.5521 0.7956 0.0640 H171 0.6521 0.6650 0.8293 0.0470 H181 0.654 0.7088 0.5154 0.0620 H182 0.5454 0.605 0.5047 0.0620 H183 0.6880 0.5716 0.4918 0.0620 H191 0.958 0.4422 0.4523 0.0730 H192 0.8409 0.348 0.4446 0.0730 H193 0.978 0.3018 0.4288 0.0730 H201 0.4959 0.7871 0.6085 0.0560 H211 0.7127 0.8865 0.8032 0.0740 H212 0.6120 0.9696 0.701 0.0740 H213 0.7062 0.8743 0.6639 0.0740 H221 0.3923 0.9050 0.7209 0.0620 H222 0.3675 0.7657 0.7445 0.0620 H231 0.5714 0.7956 0.9365 0.0600 H232 0.5290 0.9355 0.9167 0.0600 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O3 C3 1.433(4) O7 C7 1.436(3) O12 C12 1.439(4) O24 C24 1.238(4) O80 H81O 0.81(7) O80 H82O 1.00(9) N24 H1N 0.94(5) N24 H2N 0.95(7) N24 C24 1.320(5) C1 C2 1.515(5) C1 C10 1.550(4) C2 C3 1.512(5) C3 C4 1.516(4) C4 C5 1.533(4) C5 C6 1.534(4) C5 C10 1.558(4) C6 C7 1.527(4) C7 C8 1.528(4) C8 C14 1.521(4) C8 C9 1.548(3) C9 C11 1.535(4) C9 C10 1.558(4) C10 C19 1.541(4) C11 C12 1.529(4) C12 C13 1.542(4) C13 C14 1.536(4) C13 C18 1.542(4) C13 C17 1.563(4) C14 C15 1.523(4) C15 C16 1.541(5) C16 C17 1.558(4) C17 C20 1.546(4) C20 C21 1.520(5) C20 C22 1.542(4) C22 C23 1.536(4) C23 C24 1.504(4) H81O O80 0.81(6) H82O O80 1.00(9) 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 0.0374(10) -0.0017(10) 0.0068(10) 0.0479(14) 0.0079(12) 0.0689(15) O7 0.0417(10) -0.0052(9) 0.0182(8) 0.0418(11) 0.0040(9) 0.0446(11) O12 0.0394(11) -0.0002(12) 0.0068(9) 0.081(2) -0.0162(13) 0.0501(12) O24 0.0465(12) 0.0179(11) 0.0354(12) 0.0565(14) 0.0152(13) 0.088(2) O80 0.0470(14) -0.008(2) 0.0163(12) 0.108(3) -0.016(2) 0.069(2) O90 0.095(2) 0.003(2) 0.018(2) 0.069(2) -0.006(2) 0.091(2) N24 0.0426(13) 0.0089(13) 0.0249(13) 0.056(2) 0.0115(15) 0.069(2) C1 0.045(2) 0.0049(13) 0.0366(15) 0.046(2) 0.010(2) 0.065(2) C2 0.0318(13) -0.0030(12) 0.0243(13) 0.043(2) 0.004(2) 0.076(2) C3 0.0337(13) 0.0052(12) 0.0185(12) 0.043(2) 0.0055(13) 0.056(2) C4 0.0371(12) -0.0035(12) 0.0154(11) 0.0365(14) 0.0012(13) 0.0459(14) C5 0.0398(14) -0.0001(12) 0.0167(11) 0.0388(15) -0.0048(11) 0.0381(13) C6 0.0411(14) -0.0061(13) 0.0096(12) 0.042(2) -0.0084(13) 0.046(2) C7 0.0290(12) -0.0057(11) 0.0084(11) 0.041(2) -0.0021(12) 0.0448(15) C8 0.0298(12) -0.0001(11) 0.0108(10) 0.0404(15) 0.0032(11) 0.0370(13) C9 0.0300(11) -0.0003(11) 0.0156(10) 0.0416(15) 0.0027(11) 0.0350(12) C10 0.0406(14) 0.0034(12) 0.0199(11) 0.0411(15) 0.0015(12) 0.0368(13) C11 0.0380(14) -0.0012(12) 0.0279(13) 0.042(2) 0.0033(14) 0.057(2) C12 0.0362(13) -0.0004(12) 0.0180(11) 0.045(2) -0.0041(13) 0.0459(14) C13 0.0331(12) 0.0030(10) 0.0126(10) 0.0363(14) 0.0059(10) 0.0328(12) C14 0.0279(11) 0.0008(10) 0.0098(9) 0.0382(14) 0.0051(11) 0.0343(12) C15 0.0304(12) -0.0006(12) 0.0179(12) 0.045(2) 0.0068(15) 0.064(2) C16 0.0355(14) 0.0010(14) 0.0242(14) 0.051(2) 0.003(2) 0.067(2) C17 0.0321(12) 0.0058(11) 0.0118(10) 0.0432(15) 0.0076(12) 0.0336(12) C18 0.054(2) 0.008(2) 0.0166(12) 0.056(2) 0.0066(14) 0.0357(14) C19 0.075(2) 0.017(2) 0.030(2) 0.061(2) 0.0070(15) 0.040(2) C20 0.0432(15) 0.0093(13) 0.0169(12) 0.044(2) 0.0099(13) 0.045(2) C21 0.063(2) 0.005(2) 0.036(2) 0.043(2) 0.010(2) 0.076(2) C22 0.0367(14) 0.0120(13) 0.0131(12) 0.055(2) 0.0049(15) 0.050(2) C23 0.0357(14) 0.0045(13) 0.0206(13) 0.054(2) 0.0023(15) 0.053(2) C24 0.0386(14) 0.0023(13) 0.0189(12) 0.045(2) -0.0035(14) 0.053(2)