#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2010414.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_2010414 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1995 _journal_volume 51 _journal_page_first 141 _journal_page_last 143 _publ_section_title ; A Photochromic Pyrido-Annulated 2,2-Diphenylchromene ; _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Aldoshin, Sergey' 'Chuev, Igor' 'Utenyshev, Andrei' 'Lokshin, Vladimir' 'Pozzo, Jean Luc' "P\`epe, G\'erard" 'Guglielmetti, R.' _chemical_name_common Chromene _chemical_formula_sum 'C24 H17 N1 O1' _chemical_formula_weight 336.39 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2-x,1/2+y,1/2-z _cell_length_a 11.83(2) _cell_length_b 8.36(2) _cell_length_c 18.32(4) _cell_angle_alpha 90.00 _cell_angle_beta 71.55(3) _cell_angle_gamma 90.00 _cell_volume 1718.(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.30 _exptl_crystal_density_meas 1.32(2) _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0547 _refine_ls_wR_factor_obs .0547 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_calc_attached_atom _atom_site_refinement_flags _atom_site_disorder_group _atom_site_type_symbol O .90597(15) .1563(2) .96089(9) .034(4) Uani d ? . ? O N .9322(2) .1460(2) .65543(13) .045(5) Uani d ? . ? N C1 .7946(2) .1821(3) 1.02290(13) .031(6) Uani d ? . ? C C2 .7201(2) .3059(3) .9985(2) .035(7) Uani d ? . ? C C3 .7314(2) .3263(3) .9255(2) .037(7) Uani d ? . ? C C4 .8186(2) .2365(3) .86535(14) .032(6) Uani d ? . ? C C5 .9035(2) .1542(3) .88694(13) .030(6) Uani d ? . ? C C6 .9969(2) .0726(3) .8336(2) .040(6) Uani d ? . ? C C7 1.0054(2) .0733(3) .7582(2) .042(7) Uani d ? . ? C C8 .9200(2) .1526(3) .73194(15) .036(7) Uani d ? . ? C C9 .8251(2) .2339(2) .78650(15) .033(5) Uani d ? . ? C C10 .7407(3) .3078(3) .7576(2) .046(8) Uani d ? . ? C C11 .7538(3) .3013(4) .6816(2) .055(9) Uani d ? . ? C C12 .8513(3) .2177(3) .6325(2) .051(8) Uani d ? . ? C C13 .8337(2) .2454(3) 1.08941(14) .033(6) Uani d ? . ? C C14 .7671(3) .2166(4) 1.1649(2) .049(9) Uani d ? . ? C C15 .8022(3) .2782(5) 1.2247(2) .065(10) Uani d ? . ? C C16 .9026(4) .3670(4) 1.2097(2) .074(10) Uani d ? . ? C C17 .9697(4) .3970(4) 1.1350(2) .071(10) Uani d ? . ? C C18 .9347(3) .3379(3) 1.0747(2) .050(8) Uani d ? . ? C C19 .7295(2) .0252(3) 1.04159(13) .032(6) Uani d ? . ? C C20 .7927(3) -.1150(3) 1.0402(2) .043(8) Uani d ? . ? C C21 .7339(3) -.2566(3) 1.0603(2) .053(8) Uani d ? . ? C C22 .6117(3) -.2642(4) 1.0820(2) .051(9) Uani d ? . ? C C23 .5485(3) -.1286(4) 1.0834(2) .054(9) Uani d ? . ? C C24 .6059(3) .0147(3) 1.0628(2) .046(8) Uani d ? . ? C H2 .665(3) .361(3) 1.0443(15) .050 Uiso d ? . ? H H3 .683(3) .382(3) .9118(16) .050 Uiso d ? . ? H H6 1.049(3) .022(3) .8532(15) .050 Uiso d ? . ? H H7 1.066(3) .013(3) .7199(16) .050 Uiso d ? . ? H H10 .676(3) .353(3) .7908(16) .050 Uiso d ? . ? H H11 .698(3) .342(3) .6588(16) .050 Uiso d ? . ? H H12 .866(3) .226(3) .5779(17) .050 Uiso d ? . ? H H14 .693(3) .146(3) 1.1791(15) .050 Uiso d ? . ? H H15 .753(3) .265(3) 1.2748(17) .050 Uiso d ? . ? H H16 .926(3) .387(3) 1.2517(16) .050 Uiso d ? . ? H H17 1.040(3) .455(3) 1.1196(16) .050 Uiso d ? . ? H H18 .978(3) .358(3) 1.0219(16) .050 Uiso d ? . ? H H20 .875(3) -.106(3) 1.0252(15) .050 Uiso d ? . ? H H21 .784(3) -.357(3) 1.0580(15) .050 Uiso d ? . ? H H22 .572(3) -.360(3) 1.1000(16) .050 Uiso d ? . ? H H23 .471(3) -.132(3) 1.1008(16) .050 Uiso d ? . ? H H24 .563(3) .111(4) 1.0647(15) 50 Uiso d ? . ? 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 O .028 .044 .029 .006 -.010 -.003 N .058 .045 .032 -.009 -.012 .003 C1 .031 .034 .029 .003 -.010 -.003 C2 .035 .032 .037 .004 -.011 -.002 C3 .037 .035 .041 .006 -.016 .001 C4 .033 .028 .033 .000 -.009 .004 C5 .027 .035 .028 -.002 -.008 .002 C6 .031 .049 .041 .005 -.013 -.006 C7 .035 .050 .037 .006 -.005 -.009 C8 .040 .035 .031 -.007 -.008 .000 C9 .038 .024 .037 -.005 -.014 .004 C10 .056 .043 .041 .011 -.019 .006 C11 .070 .055 .048 .004 -.030 .008 C12 .074 .048 .036 -.012 -.023 .010 C13 .042 .026 .036 .007 -.018 -.006 C14 .050 .064 .033 .012 -.013 -.010 C15 .065 .095 38 .025 -.020 -.021 C16 .091 .087 .062 .026 -.048 -.036 C17 .083 .061 .083 -.009 -.047 -.021 C18 .064 .041 .050 -.005 -.024 -.006 C19 .036 .033 .028 .002 -.011 -.002 C20 .040 .041 .053 .004 -.021 -.001 C21 .064 .035 .066 -.001 -.029 .002 C22 .066 .046 .044 -.014 -.020 .011 C23 .039 .059 .059 -.016 -.010 .005 C24 .037 .045 .056 .004 -.014 .006 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 O C5 . . 1.364(4) yes O C1 . . 1.458(4) yes N C12 . . 1.307(4) yes N C8 . . 1.364(5) yes C1 C19 . . 1.504(4) yes C1 C2 . . 1.515(4) yes C1 C13 . . 1.528(4) yes C2 C3 . . 1.312(5) yes C3 C4 . . 1.457(4) yes C4 C5 . . 1.374(4) yes C4 C9 . . 1.422(5) yes C5 C6 . . 1.399(4) yes C6 C7 . . 1.352(5) yes C7 C8 . . 1.413(4) yes C8 C9 . . 1.418(4) yes C9 C10 . . 1.412(4) yes C10 C11 . . 1.353(5) yes C11 C12 . . 1.404(5) yes C13 C18 . . 1.377(4) yes C13 C14 . . 1.379(5) yes C14 C15 . . 1.388(5) yes C15 C16 . . 1.353(6) yes C16 C17 . . 1.370(6) yes C17 C18 . . 1.386(5) yes C19 C20 . . 1.386(4) yes C19 C24 . . 1.393(5) yes C20 C21 . . 1.363(5) yes C21 C22 . . 1.374(5) yes C22 C23 . . 1.354(5) yes C23 C24 . . 1.370(5) yes