#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/00/2200041.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_2200041 loop_ _publ_author_name 'Cox, Philip J.' 'Fergusson, Margot' 'Nahar, Lutfun' 'Sarker, Satyajit D.' _publ_section_title ; Moschamindole ; _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first o81 _journal_page_last o82 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C20 H18 N2 O4' _chemical_formula_sum 'C20 H18 N2 O4' _chemical_formula_weight 350.36 _chemical_name_common Moschamindole _space_group_IT_number 4 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.00 _cell_angle_beta 101.840(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.8724(3) _cell_length_b 15.2803(9) _cell_length_c 10.6940(7) _cell_measurement_temperature 150(2) _cell_volume 779.25(8) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.493 _[local]_cod_cif_authors_sg_H-M 'P 21' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (25 times). '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2200041 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' 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 O1 1.0233(5) .56379(17) .8951(2) .0272(6) Uani d . 1 . . O O2 .8375(5) .37968(15) .6439(2) .0277(6) Uani d . 1 . . O O3 .2063(5) .29402(17) 1.0335(2) .0302(6) Uani d . 1 . . O O4 .3312(5) .37320(18) 1.2564(2) .0287(6) Uani d . 1 . . O H4 .188(8) .326(3) 1.229(3) .034 Uiso d . 1 . . H N1 .4571(6) .4431(2) .5244(3) .0253(7) Uani d . 1 . . N H1 .452(8) .409(3) .469(4) .030 Uiso d . 1 . . H N2 .8203(7) .7503(2) .4526(3) .0301(8) Uani d . 1 . . N H2 .922(8) .784(3) .435(3) .036 Uiso d . 1 . . H C1 .8558(7) .4855(2) .8585(3) .0210(8) Uani d . 1 . . C H1A .9837 .4376 .8422 .025 Uiso calc R 1 . . H C2 .6525(7) .5072(2) .7311(3) .0202(8) Uani d . 1 . . C H2A .4580 .5169 .7451 .024 Uiso calc R 1 . . H C3 .6552(7) .4363(2) .6300(3) .0198(7) Uani d . 1 . . C C4 .2289(7) .5057(3) .4966(3) .0249(8) Uani d . 1 . . C H4A .2013 .5319 .5778 .030 Uiso calc R 1 . . H H4B .0544 .4744 .4578 .030 Uiso calc R 1 . . H C5 .2770(7) .5787(2) .4074(3) .0262(9) Uani d . 1 . . C H5A .3016 .5521 .3259 .031 Uiso calc R 1 . . H H5B .1063 .6155 .3883 .031 Uiso calc R 1 . . H C6 .5239(7) .6368(2) .4562(3) .0242(8) Uani d . 1 . . C C7 .7173(7) .6401(2) .5761(3) .0229(8) Uani d . 1 . . C C8 .7749(7) .5910(2) .6915(3) .0183(7) Uani d . 1 . . C C9 .9907(7) .6167(2) .7875(3) .0244(8) Uani d . 1 . . C C10 1.1662(7) .6868(3) .7815(3) .0284(9) Uani d . 1 . . C H10 1.3128 .7014 .8517 .034 Uiso calc . 1 . . H C11 1.1207(7) .7352(2) .6697(4) .0288(9) Uani d . 1 . . C H11 1.2379 .7835 .6605 .035 Uiso calc . 1 . . H C12 .9010(7) .7118(2) .5717(3) .0249(8) Uani d . 1 . . C C13 .5985(8) .7047(3) .3855(3) .0297(9) Uani d . 1 . . C H13 .5065 .7181 .3005 .036 Uiso calc . 1 . . H C14 .7172(7) .4572(2) .9658(3) .0211(8) Uani d . 1 . . C C15 .7808(7) .4961(2) 1.0836(3) .0254(8) Uani d . 1 . . C H15 .9135 .5424 1.0987 .031 Uiso calc . 1 . . H C16 .6509(7) .4678(3) 1.1822(3) .0265(8) Uani d . 1 . . C H16 .6957 .4948 1.2639 .032 Uiso calc . 1 . . H C17 .4596(7) .4013(2) 1.1600(3) .0235(8) Uani d . 1 . . C C18 .3967(7) .3605(2) 1.0414(3) .0224(8) Uani d . 1 . . C C19 .5267(7) .3883(2) .9439(3) .0243(8) Uani d . 1 . . C H19 .4855 .3603 .8628 .029 Uiso calc . 1 . . H C20 .1393(9) .2442(3) .9195(3) .0347(9) Uani d . 1 . . C H20A .0760 .2834 .8468 .042 Uiso calc R 1 . . H H20B -.0104 .2026 .9258 .042 Uiso calc R 1 . . H H20C .3059 .2121 .9072 .042 Uiso calc R 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 O1 .0309(14) .0320(15) .0196(13) -.0107(12) .0070(11) -.0003(12) O2 .0350(14) .0220(14) .0271(13) .0068(13) .0092(11) -.0017(11) O3 .0382(15) .0291(14) .0253(13) -.0074(13) .0114(12) -.0014(12) O4 .0320(13) .0376(16) .0189(12) -.0027(13) .0110(11) .0005(12) N1 .0330(17) .0222(17) .0220(18) -.0033(15) .0091(15) -.0054(14) N2 .036(2) .0203(17) .0371(19) -.0026(16) .0153(16) .0080(15) C1 .0222(17) .0227(19) .0179(18) -.0015(16) .0035(15) -.0005(14) C2 .0222(17) .0197(18) .0202(18) -.0012(16) .0076(15) -.0019(15) C3 .0221(17) .0181(18) .0209(18) -.0039(17) .0084(16) .0005(15) C4 .0222(18) .030(2) .023(2) -.0012(17) .0050(15) .0009(16) C5 .0280(19) .032(2) .0197(18) .0056(18) .0070(16) .0012(16) C6 .027(2) .023(2) .026(2) .0059(17) .0121(16) .0009(16) C7 .0262(19) .018(2) .028(2) .0027(16) .0127(16) -.0028(16) C8 .0214(16) .0162(17) .0196(17) .0018(15) .0098(15) -.0007(14) C9 .0263(19) .028(2) .0217(18) -.0019(17) .0126(16) -.0013(16) C10 .0293(19) .031(2) .027(2) -.0085(19) .0107(16) -.0137(18) C11 .031(2) .023(2) .039(2) -.0093(18) .0210(18) -.0054(18) C12 .031(2) .017(2) .029(2) .0013(17) .0124(17) .0009(16) C13 .036(2) .029(2) .0264(19) .0074(19) .0123(17) .0090(18) C14 .0222(17) .0252(19) .0161(17) .0035(16) .0048(14) .0002(15) C15 .0261(19) .025(2) .026(2) .0004(17) .0072(16) .0007(16) C16 .0280(18) .031(2) .0200(18) .0011(17) .0043(15) -.0030(16) C17 .0254(17) .030(2) .0157(18) .0050(18) .0063(15) .0055(16) C18 .0227(18) .0218(18) .0227(18) .0018(16) .0051(15) .0028(16) C19 .0268(18) .029(2) .0177(17) .0018(18) .0066(14) -.0003(16) C20 .050(2) .025(2) .029(2) -.007(2) .0082(19) -.0022(18) 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 O1 C9 . 1.389(4) n O1 C1 . 1.456(4) n O2 C3 . 1.227(4) y O3 C18 . 1.366(4) n O3 C20 . 1.417(4) n O4 C17 . 1.380(4) n N1 C3 . 1.331(4) n N1 C4 . 1.451(5) n N2 C13 . 1.360(5) n N2 C12 . 1.384(4) n C1 C14 . 1.509(5) y C1 C2 . 1.546(4) n C2 C8 . 1.510(5) n C2 C3 . 1.532(5) n C4 C5 . 1.516(5) n C5 C6 . 1.500(5) n C6 C13 . 1.376(5) y C6 C7 . 1.428(5) n C7 C12 . 1.422(5) y C7 C8 . 1.422(5) n C8 C9 . 1.367(4) y C9 C10 . 1.380(5) n C10 C11 . 1.384(5) n C11 C12 . 1.383(5) n C14 C15 . 1.370(5) n C14 C19 . 1.391(5) n C15 C16 . 1.404(5) n C16 C17 . 1.367(5) n C17 C18 . 1.389(5) n C18 C19 . 1.393(4) n