#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010230.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_2010230 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1994 _journal_volume 50 _journal_page_first 1995 _journal_page_last 1998 _publ_section_title ; (R,S)-1-Phenylethylammonium (S)-Mandelate ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' _[local]_cod_cif_authors_sg_Hall 'P 2y1' loop_ _publ_author_name 'Diego, H. Lopez de' _chemical_formula_sum 'C16 H19 N O3' _chemical_formula_weight 273.33 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y+1/2,-z' _cell_length_a 25.543(4) _cell_length_b 6.5659(8) _cell_length_c 8.6913(12) _cell_angle_alpha 90. _cell_angle_beta 93.663(11) _cell_angle_gamma 90. _cell_volume 1454.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 122.0(5) _exptl_crystal_density_diffrn 1.248 _refine_ls_R_factor_obs 0.0533 _refine_ls_wR_factor_obs 0.1487 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1A .72770(10) .7771(3) .2076(2) .0190(10) O1A .73180(10) .6508(2) .3163(2) .0240(10) O2A .74710(10) .9535(2) .21340(10) .0230(10) C2A .69580(10) .7194(3) .0581(2) .0210(10) O3A .68530(10) .5067(2) .0482(2) .0300(10) C3A .64410(10) .8321(3) .0560(2) .0210(10) C4A .63720(10) 1.0164(3) -.0222(2) .0270(10) C5A .58950(10) 1.1189(4) -.0207(2) .0340(10) C6A .54890(10) 1.0401(4) .0591(2) .0320(10) C7A .55600(10) .8574(4) .1393(2) .0300(10) C8A .60330(10) .7548(3) .1369(2) .0260(10) C9A .64860(10) .9862(3) .4973(2) .0260(10) C10A .64910(10) 1.1887(3) .4103(2) .0220(10) NA .70470(10) 1.2559(2) .3980(2) .0210(10) C11A .61760(10) 1.3480(3) .4901(2) .0220(10) C12A .56870(10) 1.4045(3) .4236(2) .0250(10) C13A .53690(10) 1.5392(4) .4989(2) .0290(10) C14A .55400(10) 1.6176(3) .6408(2) .0280(10) C15A .60260(10) 1.5634(3) .7074(2) .0300(10) C16A .63420(10) 1.4272(3) .6331(2) .0270(10) C1B .77300(10) 1.2250(3) .7819(2) .0200(10) O1B .75400(10) 1.0494(2) .7847(2) .0240(10) O2B .76800(10) 1.3485(2) .67090(10) .0240(10) C2B .80700(10) 1.2931(3) .9261(2) .0210(10) O3B .77870(10) 1.2795(2) 1.06100(10) .0240(10) C3B .85750(10) 1.1700(3) .9349(2) .0220(10) C4B .89900(10) 1.2340(4) .8501(2) .0300(10) C5B .94530(10) 1.1227(4) .8518(2) .0350(10) C6B .95100(10) .9481(4) .9402(2) .0380(10) C7B .91030(10) .8834(4) 1.0241(2) .0370(10) C8B .86320(10) .9911(4) 1.0209(2) .0280(10) C9B .84950(10) 1.0092(3) .4964(2) .0260(10) C10B .84640(10) .8091(3) .5828(2) .0210(10) NB .79010(10) .7470(2) .5896(2) .0210(10) C11B .87850(10) .6474(3) .5069(2) .0210(10) C12B .92960(10) .6120(3) .5651(2) .0270(10) C13B .96200(10) .4801(4) .4904(2) .0310(10) C14B .94340(10) .3817(3) .3571(2) .0290(10) C15B .89240(10) .4152(3) .2989(2) .0290(10) C16B .86000(10) .5474(3) .3736(2) .0260(10) H2A .71540(10) .7624(3) -.0325(2) .026 H03A .7174(11) .463(5) .057(3) .044 H4A .66500(10) 1.0719(3) -.0765(2) .032 H5A .55480(10) 1.2440(4) -.0748(2) .040 H6A .51640(10) 1.1102(4) .0593(2) .038 H7A .52850(10) .8034(4) .1955(2) .036 H8A .60800(10) .6300(3) .1913(2) .031 H91A .61250(10) .9364(12) .4987(16) .039 H92A .6632(6) 1.0063(6) .6033(6) .039 H93A .6699(5) .8863(7) .4455(10) .039 H10A .63270(10) 1.1672(3) .3039(2) .026 HN1A .7220(2) 1.1624(13) .3431(16) .032 HN2A .70510(10) 1.3786(12) .3494(17) .032 HN3A .7207(2) 1.268(2) .4941(2) .032 H12A .55700(10) 1.3507(3) .3260(2) .030 H13A .50360(10) 1.5770(4) .4529(2) .035 H14A .53230(10) 1.7090(3) .6927(2) .034 H15A .61440(10) 1.6194(3) .8042(2) .036 H16A .66720(10) 1.3882(3) .6804(2) .032 H2B .81650(10) 1.4393(3) .9116(2) .026 H03B .7681(10) 1.146(5) 1.077(3) .035 H4B .89550(10) 1.3551(4) .7905(2) .035 H5B .97300(10) 1.1667(4) .7921(2) .042 H6B .98290(10) .8733(4) .9430(2) .046 H7B .91430(10) .7636(4) 1.0850(2) .045 H8B .83500(10) .9428(4) 1.0771(2) .034 H91B .88620(10) 1.0539(12) .4980(16) .038 H92B .8286(5) 1.1124(7) .5461(11) .038 H93B .8358(6) .9904(6) .3895(5) .038 H10B .86160(10) .8300(3) .6906(2) .025 HN1B .7729(2) .8406(13) .6449(16) .031 HN2B .78840(10) .6230(11) .6358(17) .031 HN3B .7748(2) .740(2) .4923(2) .031 H12B .94250(10) .6787(3) .6568(2) .033 H13B .99700(10) .4573(4) .5308(2) .037 H14B .96560(10) .2916(3) .3057(2) .034 H15B .87960(10) .3475(3) .2076(2) .034 H16B .82500(10) .5695(3) .3332(2) .031 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O1A C1A . . 1.257(2) yes O2A C1A . . 1.260(2) yes C1A C2A . . 1.536(2) yes C2A O3A . . 1.423(2) yes C2A C3A . . 1.514(2) yes C3A C4A . . 1.394(3) yes C3A C8A . . 1.389(3) yes C4A C5A . . 1.392(3) yes C5A C6A . . 1.384(3) yes C6A C7A . . 1.393(3) yes C7A C8A . . 1.385(3) yes NA C10A . . 1.498(2) yes C9A C10A . . 1.530(3) yes C10A C11A . . 1.514(3) yes C11A C12A . . 1.393(3) yes C11A C16A . . 1.388(3) yes C12A C13A . . 1.392(3) yes C13A C14A . . 1.381(3) yes C14A C15A . . 1.382(3) yes C15A C16A . . 1.391(3) yes O1B C1B . . 1.252(2) yes O2B C1B . . 1.260(2) yes C1B C2B . . 1.544(2) yes C2B O3B . . 1.420(2) yes C2B C3B . . 1.520(3) yes C3B C4B . . 1.393(3) yes C3B C8B . . 1.395(3) yes C4B C5B . . 1.390(3) yes C5B C6B . . 1.383(4) yes C6B C7B . . 1.375(3) yes C7B C8B . . 1.394(3) yes NB C10B . . 1.500(2) yes C9B C10B . . 1.517(3) yes C10B C11B . . 1.517(2) yes C11B C12B . . 1.390(3) yes C11B C16B . . 1.388(2) yes C12B C13B . . 1.388(3) yes C13B C14B . . 1.384(3) yes C14B C15B . . 1.384(3) yes C15B C16B . . 1.388(3) yes