data_2010756 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e100 _journal_page_last e100 _publ_section_title ; N-Acetyl-L-phenylalanine ; loop_ _publ_author_name 'Stout, Kyle L.' 'Hallock, Kevin J.' 'Kampf, Jeff W.' 'Ramamoorthy, Ayyalusamy' _chemical_name_common ; N-acetyl-L-phenylalanine ; _chemical_formula_sum 'C11 H13 N O3' _chemical_formula_weight 207.22 _chemical_melting_point '444-446' _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 5.65280(10) _cell_length_b 11.1532(2) _cell_length_c 16.98970(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1071.15(3) _cell_formula_units_Z 4 _cell_measurement_temperature 158(2) _exptl_crystal_density_diffrn 1.285 _diffrn_ambient_temperature 158(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_assembly _atom_site_disorder_group _atom_site_type_symbol N1 .28171(17) 1.04065(9) .35019(6) .01924(19) Uani d . 1 . . N H1 .411(4) 1.0784(17) .3584(10) .033(4) Uiso d . 1 . . H O1 .07877(16) .92041(9) .26840(5) .0266(2) Uani d . 1 . . O O2 .07404(17) 1.25578(9) .32252(6) .0306(2) Uani d . 1 . . O H2 -.013(4) 1.308(2) .2977(13) .053(6) Uiso d . 1 . . H O3 -.27864(17) 1.18749(9) .36241(7) .0318(2) Uani d . 1 . . O C1 .4922(2) .94921(13) .24048(8) .0256(3) Uani d . 1 . . C H1B .508(5) .865(2) .2270(13) .057(6) Uiso d . 1 . . H H1C .628(4) .9705(18) .2670(12) .041(5) Uiso d . 1 . . H H1D .476(4) .9957(18) .1918(12) .049(6) Uiso d . 1 . . H C2 .2696(2) .96823(10) .28693(6) .0186(2) Uani d . 1 . . C C3 .0688(2) 1.07219(10) .39365(6) .0189(2) Uani d . 1 . . C H3 -.043(3) 1.0033(13) .3907(8) .018(4) Uiso d . 1 . . H C4 -.0645(2) 1.17777(10) .35682(6) .0201(2) Uani d . 1 . . C C5 .1275(3) 1.10111(11) .48030(7) .0237(2) Uani d . 1 . . C H5A .260(4) 1.1611(16) .4829(11) .035(5) Uiso d . 1 . . H H5B -.012(4) 1.1380(16) .5021(11) .033(5) Uiso d . 1 . . H C6 .1905(2) .99041(10) .52759(6) .0212(2) Uani d . 1 . . C C7 .4023(2) .98254(12) .56921(7) .0277(3) Uani d . 1 . . C H7 .519(4) 1.0446(18) .5668(11) .041(5) Uiso d . 1 . . H C8 .4514(3) .88260(15) .61604(8) .0341(3) Uani d . 1 . . C H8 .593(4) .8773(18) .6437(11) .039(5) Uiso d . 1 . . H C9 .2903(3) .78902(13) .62067(8) .0344(3) Uani d . 1 . . C H9 .326(4) .7235(19) .6534(12) .049(5) Uiso d . 1 . . H C10 .0805(3) .79499(12) .57849(8) .0317(3) Uani d . 1 . . C H10 -.034(4) .7316(19) .5787(12) .044(5) Uiso d . 1 . . H C11 .0306(2) .89513(11) .53248(7) .0249(2) Uani d . 1 . . C H11 -.117(3) .9005(16) .5042(11) .032(4) 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 N1 .0171(4) .0193(4) .0214(4) -.0020(4) -.0004(3) -.0014(3) O1 .0213(4) .0306(4) .0279(4) -.0051(4) .0024(3) -.0103(4) O2 .0212(4) .0308(5) .0399(5) .0027(4) .0030(4) .0180(4) O3 .0189(4) .0279(5) .0485(6) -.0006(4) .0019(4) .0032(4) C1 .0187(5) .0319(6) .0264(6) .0019(5) .0022(4) -.0034(5) C2 .0192(5) .0170(4) .0194(4) .0006(4) -.0001(4) .0014(4) C3 .0204(4) .0171(4) .0191(4) -.0011(4) .0015(4) -.0004(4) C4 .0205(5) .0199(5) .0200(4) -.0009(4) -.0007(4) -.0014(4) C5 .0335(6) .0188(5) .0187(5) -.0007(5) -.0012(4) -.0023(4) C6 .0251(5) .0210(5) .0173(4) .0012(4) .0012(4) -.0018(4) C7 .0248(6) .0338(6) .0246(5) .0006(5) .0004(5) -.0030(5) C8 .0296(7) .0455(8) .0270(6) .0121(6) -.0023(5) .0004(6) C9 .0443(8) .0312(6) .0279(6) .0138(6) .0034(6) .0058(5) C10 .0395(7) .0245(6) .0312(6) -.0004(6) .0043(6) .0046(5) C11 .0260(6) .0244(6) .0241(5) -.0005(5) -.0003(5) .0012(4) 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 N1 C2 . 1.3463(14) ? N1 C3 . 1.4553(15) ? N1 H1 . .86(2) ? O1 C2 . 1.2439(14) ? O2 C4 . 1.3078(15) ? O2 H2 . .87(2) ? O3 C4 . 1.2190(16) ? C1 C2 . 1.5001(17) ? C1 H1B . .97(2) ? C1 H1C . .92(2) ? C1 H1D . .98(2) ? C3 C4 . 1.5316(16) ? C3 C5 . 1.5432(15) ? C3 H3 . .996(16) ? C5 C6 . 1.5154(16) ? C5 H5A . 1.01(2) ? C5 H5B . .96(2) ? C6 C7 . 1.3934(18) ? C6 C11 . 1.3976(17) ? C7 C8 . 1.397(2) ? C7 H7 . .96(2) ? C8 C9 . 1.387(2) ? C8 H8 . .93(2) ? C9 C10 . 1.387(2) ? C9 H9 . .94(2) ? C10 C11 . 1.3923(18) ? C10 H10 . .96(2) ? C11 H11 . .962(19) ?