#------------------------------------------------------------------------------ #$Date: 2008-01-27 20:10:32 +0000 (Sun, 27 Jan 2008) $ #$Revision: 32 $ #$URL: svn://www.crystallography.net/cod/cif/8/8100853.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_8100853 _journal_name_full 'Zeitschrift fur Kristallographie - NCS' _journal_year 2001 loop_ _publ_author_name 'Chemmache, M.' 'Essassi, E.M.' 'Pierrot, M.' _publ_section_title ; 7-phenyl-1,4-diazepin-5-one ; _chemical_formula_moiety 'C11 H14 N2 O2 ' _chemical_formula_sum 'C11 H14 N2 O2 ' _chemical_formula_structural 'C11 H12 N2 O . H2 O' _chemical_name_systematic ; 7-phenyl-1,4-diazepin-5-one monohydrate ; loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' _symmetry_space_group_name_H-M 'P -1 ' _symmetry_cell_setting 'Triclinic' _cell_length_a 7.1014(4) _cell_length_b 8.6896(7) _cell_length_c 10.1265(8) _cell_angle_alpha 70.175(3) _cell_angle_beta 88.517(5) _cell_angle_gamma 66.283(4) _cell_volume 534.02(7) _cell_measurement_temperature 298 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.283 _chemical_formula_weight 206.230 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_Uani_type O1 0.19420(6) -0.43687(5) 0.41247(4) 0.0484(2) 1.00 Uij N6 -0.16927(8) 0.14163(6) 0.29777(5) 0.0472(2) 1.00 Uij C7 0.10653(9) -0.13080(7) 0.28554(6) 0.0416(3) 1.00 Uij C8 0.19949(10) 0.13784(7) 0.05225(6) 0.0507(3) 1.00 Uij O9 -0.41198(8) 0.49325(6) 0.32548(5) 0.0609(3) 1.00 Uij C11 0.05250(9) -0.27685(7) 0.36560(5) 0.0395(3) 1.00 Uij N14 -0.14046(7) -0.25171(6) 0.39211(5) 0.0466(2) 1.00 Uij C15 0.00821(8) 0.05132(6) 0.25527(5) 0.0382(2) 1.00 Uij C19 0.31469(10) 0.37084(8) 0.01792(6) 0.0558(3) 1.00 Uij C21 -0.29176(9) 0.06041(7) 0.38654(6) 0.0482(3) 1.00 Uij C22 0.11277(8) 0.16489(6) 0.17173(5) 0.0381(2) 1.00 Uij C24 0.29902(11) 0.24108(8) -0.02399(6) 0.0580(3) 1.00 Uij C26 0.12788(10) 0.29750(7) 0.21225(6) 0.0476(3) 1.00 Uij C27 0.22946(10) 0.39938(8) 0.13587(6) 0.0558(3) 1.00 Uij C30 -0.31846(9) -0.07941(8) 0.34179(6) 0.0493(3) 1.00 Uij H7 0.233930 -0.180201 0.251538 0.056400 1.00 Uiso H8 0.192488 0.047041 0.022550 0.065800 1.00 Uiso H19 0.402887 0.440645 -0.035683 0.069200 1.00 Uiso H21A -0.411958 0.153415 0.382936 0.061400 1.00 Uiso H21B -0.213158 0.003515 0.481737 0.061400 1.00 Uiso H24 0.364517 0.221478 -0.106589 0.072500 1.00 Uiso H26 0.084883 0.319495 0.293148 0.062100 1.00 Uiso H27 0.264958 0.489384 0.165370 0.070100 1.00 Uiso H30A -0.435058 -0.097007 0.376588 0.062700 1.00 Uiso H30B -0.333358 -0.037807 0.240288 0.062700 1.00 Uiso H6 -0.2146(10) 0.2565(9) 0.2747(7) 0.050000 1.00 Uiso H14 -0.165957 -0.354906 0.455610 0.061400 1.00 Uiso H9A -0.5473(15) 0.5175(10) 0.3509(8) 0.084(3) 1.00 Uiso H9B -0.3482(16) 0.4800(12) 0.4077(11) 0.102(3) 1.00 Uiso 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 0.0411(2) 0.03037(19) 0.0569(3) -.01411(17) 0.00978(18) -.01105(17) N6 0.0428(3) 0.0317(2) 0.0501(3) -.0116(2) 0.0137(2) -.0133(2) C7 0.0361(3) 0.0327(3) 0.0416(3) -.0134(2) 0.0100(2) -.0117(2) C8 0.0549(4) 0.0390(3) 0.0444(3) -.0236(3) 0.0132(3) -.0170(2) O9 0.0484(3) 0.0568(3) 0.0570(3) -.0173(2) 0.0158(2) -.0256(2) C11 0.0369(3) 0.0334(3) 0.0361(3) -.0155(2) 0.0063(2) -.0128(2) N14 0.0377(3) 0.0376(2) 0.0493(3) -.0186(2) 0.0101(2) -.0113(2) C15 0.0355(3) 0.0335(3) 0.0321(3) -.0134(2) 0.0034(2) -.0102(2) C19 0.0520(4) 0.0484(3) 0.0483(4) -.0299(3) 0.0032(3) -.0051(3) C21 0.0392(3) 0.0409(3) 0.0459(3) -.0114(2) 0.0117(3) -.0145(2) C22 0.0357(3) 0.0287(2) 0.0353(3) -.0111(2) 0.0013(2) -.0071(2) C24 0.0610(4) 0.0508(3) 0.0449(3) -.0290(3) 0.0172(3) -.0157(3) C26 0.0507(4) 0.0380(3) 0.0385(3) -.0181(2) 0.0020(3) -.0132(2) C27 0.0584(4) 0.0424(3) 0.0504(3) -.0275(3) -.0043(3) -.0117(3) C30 0.0320(3) 0.0483(3) 0.0493(3) -.0161(2) 0.0063(3) -.0131(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C11 1.2739(6) . . ? N6 C15 1.3398(7) . . ? N6 C21 1.4442(8) . . ? C7 C11 1.4467(7) . . ? C7 C15 1.3709(7) . . ? C8 C22 1.3915(7) . . ? C8 C24 1.3829(8) . . ? C11 N14 1.3331(7) . . ? N14 C30 1.4466(7) . . ? C15 C22 1.4939(7) . . ? C19 C24 1.3755(8) . . ? C19 C27 1.3775(9) . . ? C22 C26 1.3894(7) . . ? C26 C27 1.3867(8) . . ? loop_ _geom_bond_atom_site_label_D _geom_bond_atom_site_label_H _geom_contact_atom_site_label_A _geom_bond_distance_DH _geom_contact_distance_HA _geom_contact_distance_DA _geom_angle_DHA _geom_contact_site_symmetry_A N6 H6 O9 0.862(2) 2.1959(7) 2.9505(5) 145.11(5) 1555 O9 H9A O1 0.946(3) 1.8537(7) 2.7988(8) 176.19(4) 2465 O9 H9B O1 0.901(3) 1.9908(7) 2.8975(8) 176.40(4) 2556