#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2007183.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_2007183 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 541 _journal_page_last 542 _publ_section_title ; 1-(2-Naphthalenyl)-3-(3-nitrophenyl)-2-propen-1-one ; _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 'Shanmuga Sundara Raj, S.' 'Ponnuswamy, M. N.' 'Shanmugam, G.' 'Nanjundan, S.' _chemical_formula_moiety 'C19 H13 N O3' _chemical_formula_sum 'C19 H13 N O3' _chemical_formula_weight 303.30 _chemical_melting_point 148.5 _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 10.317(2) _cell_length_b 5.864(4) _cell_length_c 24.5820(10) _cell_angle_alpha 90.00 _cell_angle_beta 100.15(2) _cell_angle_gamma 90.00 _cell_volume 1463.9(10) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.376 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .028 _refine_ls_wR_factor_obs .097 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .67211(14) .3852(3) .33109(6) .0418(4) Uani d . 1 . C C2 .58488(13) .2390(2) .34899(5) .0409(4) Uani d . 1 . C C3 .5566(2) .0257(3) .32178(7) .0497(5) Uani d . 1 . C C4 .6116(2) -.0263(3) .27590(7) .0524(5) Uani d . 1 . C C5 .7011(2) .1241(3) .25651(7) .0461(4) Uani d . 1 . C C6 .7592(2) .0757(3) .20952(7) .0557(5) Uani d . 1 . C C7 .8449(2) .2235(3) .19243(7) .0591(5) Uani d . 1 . C C8 .8773(2) .4274(4) .22064(8) .0648(5) Uani d . 1 . C C9 .8223(2) .4840(3) .26583(8) .0564(5) Uani d . 1 . C C10 .73225(14) .3324(3) .28540(6) .0435(4) Uani d . 1 . C C11 .52214(15) .3087(3) .39653(6) .0461(4) Uani d . 1 . C C12 .4253(2) .1524(3) .41465(8) .0549(5) Uani d . 1 . C C13 .38422(14) .1737(2) .46252(6) .0435(4) Uani d . 1 . C C14 .29343(15) .0154(3) .48329(6) .0414(4) Uani d . 1 . C C15 .23687(15) .0789(2) .52888(6) .0428(4) Uani d . 1 . C C16 .15188(15) -.0717(2) .54762(6) .0424(4) Uani d . 1 . C C17 .1205(2) -.2807(3) .52378(7) .0506(4) Uani d . 1 . C C18 .1779(2) -.3431(3) .47894(7) .0541(5) Uani d . 1 . C C19 .2621(2) -.1974(3) .45893(6) .0484(4) Uani d . 1 . C O20 .54923(10) .4930(2) .41998(4) .0443(4) Uani d . 1 . O N21 .08679(15) -.0019(3) .59412(6) .0554(5) Uani d . 1 . N O22 .0112(2) -.1358(3) .60976(8) .0875(5) Uani d . 1 . O O23 .1109(2) .1869(3) .61404(8) .0892(5) Uani d . 1 . O H1 .700(3) .553(4) .3499(11) .080(7) Uiso d . 1 . H H3 .486(3) -.066(5) .3411(11) .122(8) Uiso d . 1 . H H4 .6007(19) -.174(3) .2497(8) .071(4) Uiso d . 1 . H H6 .7279(17) -.080(3) .1871(7) .078(4) Uiso d . 1 . H H7 .899(3) .229(5) .1623(11) .110(9) Uiso d . 1 . H H8 .953(4) .502(6) .2059(16) .133(11) Uiso d . 1 . H H9 .8494(14) .641(3) .2921(6) .063(3) Uiso d . 1 . H H12 .390(3) .060(5) .3867(12) .094(7) Uiso d . 1 . H H13 .451(2) .278(4) .4961(8) .096(5) Uiso d . 1 . H H15 .240(3) .213(5) .5548(11) .123(8) Uiso d . 1 . H H17 .067(3) -.381(5) .5437(11) .124(7) Uiso d . 1 . H H18 .1616(17) -.488(3) .4605(7) .086(4) Uiso d . 1 . H H19 .3015(15) -.199(2) .4258(6) .065(3) 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 .0414(8) .0420(8) .0419(8) -.0004(6) .0074(6) .0005(5) C2 .0417(8) .0407(8) .0403(7) -.0007(5) .0074(6) .0002(5) C3 .0497(9) .0500(9) .0493(9) .0002(7) .0086(7) -.0005(6) C4 .0529(9) .0526(10) .0519(10) -.0005(7) .0094(7) .0007(6) C5 .0461(8) .0459(9) .0463(8) .0001(6) .0085(6) .0011(6) C6 .0567(10) .0551(10) .0554(10) -.0011(7) .0100(7) .0003(7) C7 .0591(10) .0596(10) .0590(10) .0000(8) .0111(7) .0008(7) C8 .0644(11) .0659(12) .0639(11) .0005(9) .0113(9) .0005(8) C9 .0566(10) .0554(10) .0574(10) .0002(7) .0106(8) .0000(7) C10 .0434(8) .0438(9) .0432(8) .0005(6) .0077(6) .0010(5) C11 .0460(8) .0467(9) .0456(8) .0001(6) .0081(6) .0002(6) C12 .0555(10) .0548(10) .0544(10) -.0003(8) .0098(7) -.0002(7) C13 .0441(8) .0427(8) .0435(8) .0003(6) .0074(6) -.0001(5) C14 .0411(8) .0420(8) .0412(8) .0001(5) .0076(6) .0004(5) C15 .0432(8) .0420(8) .0430(8) -.0003(6) .0074(6) .0001(5) C16 .0422(8) .0428(8) .0423(8) .0002(6) .0077(6) .0006(5) C17 .0507(9) .0502(9) .0509(8) -.0003(6) .0092(7) .0003(6) C18 .0535(10) .0542(10) .0544(10) .0006(7) .0086(7) .0001(7) C19 .0482(9) .0496(9) .0480(8) -.0008(6) .0099(6) .0001(6) O20 .0446(6) .0440(7) .0441(6) -.0001(4) .0075(4) .0006(4) N21 .0554(9) .0553(9) .0557(9) .0000(6) .0099(7) .0001(6) O22 .0867(11) .0877(11) .0883(11) .0003(9) .0156(9) .0007(8) O23 .0897(12) .0881(12) .0899(11) .0008(9) .0163(8) .0007(8) 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 C2 . 1.370(2) ? C1 C10 . 1.410(2) ? C1 H1 . 1.10(2) ? C2 C3 . 1.424(2) ? C2 C11 . 1.489(2) ? C3 C4 . 1.383(2) ? C3 H3 . 1.08(3) ? C4 C5 . 1.419(2) ? C4 H4 . 1.07(2) ? C5 C10 . 1.421(2) ? C5 C6 . 1.421(2) ? C6 C7 . 1.356(3) ? C6 H6 . 1.09(2) ? C7 C8 . 1.393(3) ? C7 H7 . 1.00(3) ? C8 C9 . 1.374(3) ? C8 H8 . 1.02(4) ? C9 C10 . 1.429(2) ? C9 H9 . 1.130(15) ? C11 O20 . 1.233(2) yes C11 C12 . 1.481(2) yes C12 C13 . 1.325(2) yes C12 H12 . .90(3) ? C13 C14 . 1.472(2) yes C13 H13 . 1.15(2) ? C14 C19 . 1.397(2) ? C14 C15 . 1.402(2) ? C15 C16 . 1.380(2) ? C15 H15 . 1.01(3) ? C16 C17 . 1.373(2) ? C16 N21 . 1.482(2) ? C17 C18 . 1.389(2) ? C17 H17 . 1.00(3) ? C18 C19 . 1.371(2) ? C18 H18 . .96(2) ? C19 H19 . .973(15) ? N21 O23 . 1.218(2) yes N21 O22 . 1.216(2) yes