#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006434.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_2006434 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1088 _journal_page_last 1091 _publ_section_title ; (-)(R)-5,5-Dimethylmorpholinyl-2-acetic Acid Ethyl Ester Hydrochloride, C~10~H~20~NO~3~^+^.Cl^-^ ; loop_ _publ_author_name 'Frydenvang, Karla' 'Enna, Sam J.' 'Krogsgaard-Larsen, Povl' _chemical_formula_moiety 'C10 H20 N O3 1+, Cl 1-' _chemical_formula_sum 'C10 H20 Cl N O3' _chemical_formula_weight 237.72 _chemical_melting_point 453 _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 7.3930(10) _cell_length_b 8.827(2) _cell_length_c 19.907(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1299.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 122(2) _exptl_crystal_density_diffrn 1.215 _diffrn_ambient_temperature 122(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Cl1 .85877(4) .58757(4) .44141(2) .01870(10) Uani d . 1 . Cl O21 1.2310(2) .27680(10) .28782(6) .0257(3) Uani d . 1 . O O22 1.5212(2) .2415(2) .25938(7) .0364(3) Uani d . 1 . O C22 1.4075(2) .3065(2) .29147(8) .0204(3) Uani d . 1 . C C21 1.4485(2) .4366(2) .33830(7) .0204(3) Uani d . 1 . C H21 1.580(4) .430(3) .3520(10) .050 Uiso d . 1 . H H22 1.438(4) .529(3) .3140(10) .050 Uiso d . 1 . H C2 1.3268(2) .4484(2) .39927(7) .0164(3) Uani d . 1 . C H2 1.199(4) .437(3) .3880(10) .050 Uiso d . 1 . H O1 1.37300(10) .32720(10) .44368(5) .0185(2) Uani d . 1 . O C3 1.3561(2) .6000(2) .43375(7) .0178(3) Uani d . 1 . C H31 1.484(4) .612(3) .4430(10) .050 Uiso d . 1 . H H32 1.307(4) .683(3) .4050(10) .050 Uiso d . 1 . H N4 1.2513(2) .60360(10) .49809(6) .0173(3) Uani d . 1 . N H41 1.129(4) .605(3) .4890(10) .050 Uiso d . 1 . H H42 1.280(4) .694(3) .5190(10) .050 Uiso d . 1 . H C5 1.2888(2) .4705(2) .54423(7) .0191(3) Uani d . 1 . C C6 1.2599(2) .3282(2) .50203(8) .0195(3) Uani d . 1 . C H61 1.126(4) .327(3) .4870(10) .050 Uiso d . 1 . H H62 1.286(4) .241(3) .5300(10) .050 Uiso d . 1 . H C8 1.1502(3) .4785(2) .60085(8) .0268(3) Uani d . 1 . C H81 1.025(4) .470(3) .5830(10) .050 Uiso d . 1 . H H82 1.166(4) .570(3) .6270(10) .050 Uiso d . 1 . H H83 1.170(4) .392(3) .6340(10) .050 Uiso d . 1 . H C7 1.4819(2) .4828(2) .57093(8) .0236(3) Uani d . 1 . C H71 1.573(4) .483(3) .5370(10) .050 Uiso d . 1 . H H72 1.494(3) .577(3) .5980(10) .050 Uiso d . 1 . H H73 1.504(4) .405(3) .6000(10) .050 Uiso d . 1 . H C9 1.1771(3) .1572(2) .24158(9) .0301(4) Uani d . 1 . C H91 1.239(4) .176(3) .1970(10) .050 Uiso d . 1 . H H92 1.231(4) .063(3) .2600(10) .050 Uiso d . 1 . H C10 .9740(3) .1642(3) .23560(10) .0409(5) Uani d . 1 . C H101 .941(4) .075(3) .2040(10) .050 Uiso d . 1 . H H102 .938(4) .273(3) .2170(10) .050 Uiso d . 1 . H H103 .913(4) .146(3) .2790(10) .050 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 Cl1 .0145(2) .0175(2) .0241(2) .00150(10) -.00110(10) -.00340(10) O21 .0206(5) .0313(7) .0251(5) -.0027(5) .0011(5) -.0119(5) O22 .0237(6) .0468(8) .0387(7) .0039(6) .0016(5) -.0212(6) C22 .0190(7) .0245(8) .0176(6) .0013(6) -.0006(6) -.0001(6) C21 .0186(7) .0225(8) .0202(7) -.0017(6) .0003(6) .0003(6) C2 .0154(7) .0146(7) .0191(6) -.0002(5) -.0007(5) .0000(5) O1 .0186(5) .0169(5) .0200(5) .0021(4) .0020(5) .0015(4) C3 .0170(6) .0154(6) .0209(6) -.0011(5) -.0003(6) -.0004(5) N4 .0154(6) .0147(6) .0219(6) -.0006(5) -.0002(5) -.0035(5) C5 .0180(7) .0197(7) .0195(7) -.0008(5) .0003(6) .0004(5) C6 .0200(8) .0166(7) .0219(7) -.0025(6) .0024(6) .0016(5) C8 .0261(8) .0314(9) .0229(7) -.0037(7) .0050(7) -.0043(6) C7 .0202(7) .0277(8) .0228(8) .0005(6) -.0043(6) -.0006(6) C9 .0308(9) .0330(9) .0265(8) -.0051(8) -.0012(7) -.0114(7) C10 .0290(10) .0630(10) .0310(10) -.0140(10) .0002(8) -.0110(10) 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 C2 O1 . 1.429(2) yes C2 C3 . 1.519(2) yes O1 C6 . 1.431(2) yes C3 N4 . 1.497(2) yes N4 C5 . 1.517(2) yes C5 C8 . 1.525(2) yes C5 C6 . 1.526(2) yes C5 C7 . 1.527(2) yes C21 C2 . 1.515(2) yes C22 C21 . 1.510(2) yes O21 C22 . 1.333(2) yes O22 C22 . 1.202(2) yes O21 C9 . 1.456(2) yes C9 C10 . 1.508(3) yes C2 H2 . .98(3) no C3 H31 . .97(3) no C3 H32 . 1.00(3) no N4 H41 . .92(3) no N4 H42 . .92(3) no C6 H61 . 1.04(3) no C6 H62 . .97(3) no C8 H81 . .99(3) no C8 H82 . .97(3) no C8 H83 . 1.02(3) no C7 H71 . .95(3) no C7 H72 . .99(3) no C7 H73 . .91(3) no C9 H91 . 1.01(3) no C9 H92 . .99(3) no C10 H101 . 1.04(3) no C10 H102 . 1.07(3) no C10 H103 . 1.00(3) no C21 H21 . 1.01(3) no C21 H22 . .96(3) no _cod_database_code 2006434