#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2013900.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_2013900 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2004 _journal_volume 60 _journal_page_first o69 _journal_page_last o71 _publ_section_title ; A new monoclinic polymorph of methyl p-aminobenzoate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Doriguetto, Antonio C.' 'de Paula Silva, Carlos H. T.' 'Rando, Daniela G.' 'Ferreira, Elizabeth I.' 'Ellena, Javier' _chemical_formula_moiety 'C8 H9 N O2' _chemical_formula_sum 'C8 H9 N O2' _chemical_formula_iupac 'C8 H9 N O2' _chemical_formula_weight 151.16 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y+1/2, z+1/2' _cell_length_a 8.5969(4) _cell_length_b 5.6053(2) _cell_length_c 15.5397(7) _cell_angle_alpha 90 _cell_angle_beta 96.172(2) _cell_angle_gamma 90 _cell_volume 744.49(6) _cell_formula_units_Z 4 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.349 _diffrn_ambient_temperature 120(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 C1 0.80614(17) 0.3526(3) 0.17141(9) 0.0281(4) Uani d . 1 . . C C2 0.67864(17) 0.2148(3) 0.19080(9) 0.0286(4) Uani d . 1 . . C H2 0.6962 0.0692 0.2216 0.034 Uiso calc R 1 . . H C3 0.52753(17) 0.2893(3) 0.16547(9) 0.0292(4) Uani d . 1 . . C H3 0.4421 0.1937 0.1788 0.035 Uiso calc R 1 . . H C4 0.49877(16) 0.5026(2) 0.12064(9) 0.0271(4) Uani d . 1 . . C C5 0.62569(17) 0.6391(3) 0.10085(9) 0.0288(4) Uani d . 1 . . C H5 0.6077 0.7844 0.0699 0.035 Uiso calc R 1 . . H C6 0.77676(17) 0.5658(3) 0.12551(9) 0.0299(4) Uani d . 1 . . C H6 0.8619 0.6608 0.1113 0.036 Uiso calc R 1 . . H C7 0.33586(17) 0.5786(3) 0.09731(9) 0.0283(4) Uani d . 1 . . C C8 0.16864(18) 0.8875(3) 0.04241(11) 0.0386(4) Uani d . 1 . . C H8A 0.1727 1.0473 0.0172 0.058 Uiso calc R 1 . . H H8B 0.1172 0.8957 0.0956 0.058 Uiso calc R 1 . . H H8C 0.1095 0.7808 0.001 0.058 Uiso calc R 1 . . H N1 0.95806(15) 0.2844(3) 0.19940(9) 0.0326(4) Uani d . 1 . . N O1 0.22084(12) 0.46162(19) 0.10881(7) 0.0352(3) Uani d . 1 . . O O2 0.32538(11) 0.79740(18) 0.06218(7) 0.0338(3) Uani d . 1 . . O H11 1.032(2) 0.342(3) 0.1705(11) 0.038(5) Uiso d . 1 . . H H12 0.970(2) 0.131(4) 0.2187(11) 0.048(5) 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 C1 0.0277(8) 0.0310(8) 0.0254(7) -0.0001(6) 0.0021(6) -0.0032(6) C2 0.0318(8) 0.0264(8) 0.0276(8) -0.0005(6) 0.0031(6) 0.0004(6) C3 0.0291(8) 0.0301(8) 0.0290(8) -0.0049(6) 0.0057(6) -0.0012(6) C4 0.0264(8) 0.0297(8) 0.0253(7) -0.0018(6) 0.0034(6) -0.0027(6) C5 0.0311(8) 0.0276(8) 0.0279(8) -0.0013(6) 0.0034(6) -0.0001(6) C6 0.0258(8) 0.0308(8) 0.0333(8) -0.0048(6) 0.0042(6) 0.0004(6) C7 0.0302(8) 0.0296(8) 0.0257(7) -0.0021(6) 0.0054(6) -0.0029(6) C8 0.0268(9) 0.0389(9) 0.0498(10) 0.0059(7) 0.0030(7) 0.0031(8) N1 0.0258(7) 0.0350(8) 0.0373(8) 0.0013(6) 0.0044(6) 0.0055(6) O1 0.0266(6) 0.0400(7) 0.0396(6) -0.0038(5) 0.0056(5) 0.0017(5) O2 0.0250(6) 0.0335(6) 0.0427(6) 0.0025(4) 0.0023(5) 0.0030(5) 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 C1 N1 . 1.385(2) YES C1 C2 . 1.400(2) ? C1 C6 . 1.401(2) ? C2 C3 . 1.381(2) ? C2 H2 . 0.95 ? C3 C4 . 1.393(2) ? C3 H3 . 0.95 ? C4 C5 . 1.394(2) ? C4 C7 . 1.472(2) YES C5 C6 . 1.377(2) ? C5 H5 . 0.95 ? C6 H6 . 0.95 ? C7 O1 . 1.216(2) YES C7 O2 . 1.341(2) YES C8 O2 . 1.441(2) YES C8 H8A . 0.98 ? C8 H8B . 0.98 ? C8 H8C . 0.98 ? N1 H11 . 0.88(2) ? N1 H12 . 0.91(2) ?