#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008388.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_2008388
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  587
_journal_page_last  588
_publ_section_title
;
2-Benzoyl-1-naphthyl benzoate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_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
  'Kandasamy Chinnakali'
  'Hoong-Kun Fun'
  'Kamaraj Sriraghavan'
  'Vayalakkavoor T.Ramakrishnan'
_chemical_formula_sum  'C24 H16 O3'
_chemical_formula_weight  352.37
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.6629(4)
_cell_length_b  9.8546(4)
_cell_length_c  17.5982(8)
_cell_angle_alpha  90.00
_cell_angle_beta  94.2490(10)
_cell_angle_gamma  90.00
_cell_volume  1844.11(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.269
_diffrn_ambient_temperature  293(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
  O1 0.3598(2) 0.09980(19) -0.02053(10) 0.0751(6) Uani d . 1 . . O
  O2 0.18660(15) 0.28408(17) 0.02853(9) 0.0531(4) Uani d . 1 . . O
  O3 0.32739(17) 0.26787(19) 0.12979(9) 0.0631(5) Uani d . 1 . . O
  C1 0.2657(2) 0.3766(2) -0.00569(12) 0.0462(5) Uani d . 1 . . C
  C2 0.3452(2) 0.3299(2) -0.05818(12) 0.0461(5) Uani d . 1 . . C
  C3 0.4164(2) 0.4276(2) -0.09473(13) 0.0512(6) Uani d . 1 . . C
  H3 0.4706 0.3996 -0.1307 0.061 Uiso calc R 1 . . H
  C4 0.4072(2) 0.5622(3) -0.07824(14) 0.0557(6) Uani d . 1 . . C
  H4 0.4560 0.6242 -0.1029 0.067 Uiso calc R 1 . . H
  C5 0.3181(3) 0.7521(3) -0.00576(18) 0.0715(8) Uani d . 1 . . C
  H5 0.3610 0.8169 -0.0322 0.086 Uiso calc R 1 . . H
  C6 0.2453(4) 0.7901(3) 0.0529(2) 0.0981(12) Uani d . 1 . . C
  H6 0.2479 0.8795 0.0698 0.118 Uiso calc R 1 . . H
  C7 0.1694(4) 0.6986(4) 0.0867(2) 0.1026(13) Uani d . 1 . . C
  H7 0.1175 0.7295 0.1232 0.123 Uiso calc R 1 . . H
  C8 0.1677(3) 0.5599(3) 0.06785(18) 0.0760(8) Uani d . 1 . . C
  H8 0.1146 0.4995 0.0904 0.091 Uiso calc R 1 . . H
  C9 0.2521(2) 0.5144(2) 0.01178(13) 0.0506(6) Uani d . 1 . . C
  C10 0.3260(2) 0.6095(2) -0.02502(14) 0.0525(6) Uani d . 1 . . C
  C11 0.3629(2) 0.1820(2) -0.07230(13) 0.0522(6) Uani d . 1 . . C
  C12 0.3839(2) 0.1341(3) -0.15096(13) 0.0525(6) Uani d . 1 . . C
  C13 0.4464(3) 0.0115(3) -0.15879(16) 0.0664(7) Uani d . 1 . . C
  H13 0.4798 -0.0344 -0.1158 0.080 Uiso calc R 1 . . H
  C14 0.4589(3) -0.0423(4) -0.2304(2) 0.0858(10) Uani d . 1 . . C
  H14 0.5002 -0.1245 -0.2357 0.103 Uiso calc R 1 . . H
  C15 0.4099(3) 0.0265(4) -0.29404(19) 0.0881(11) Uani d . 1 . . C
  H15 0.4175 -0.0102 -0.3422 0.106 Uiso calc R 1 . . H
  C16 0.3501(3) 0.1489(4) -0.28707(16) 0.0789(9) Uani d . 1 . . C
  H16 0.3181 0.1951 -0.3304 0.095 Uiso calc R 1 . . H
  C17 0.3374(3) 0.2035(3) -0.21548(14) 0.0612(7) Uani d . 1 . . C
  H17 0.2976 0.2867 -0.2107 0.073 Uiso calc R 1 . . H
  C18 0.2288(2) 0.2344(2) 0.09810(13) 0.0480(6) Uani d . 1 . . C
  C19 0.1377(2) 0.1395(2) 0.12876(13) 0.0476(6) Uani d . 1 . . C
  C20 0.1675(3) 0.0819(3) 0.19937(14) 0.0639(7) Uani d . 1 . . C
  H20 0.2435 0.1028 0.2262 0.077 Uiso calc R 1 . . H
  C21 0.0849(3) -0.0065(3) 0.23021(18) 0.0772(9) Uani d . 1 . . C
  H21 0.1055 -0.0450 0.2777 0.093 Uiso calc R 1 . . H
  C22 -0.0263(3) -0.0376(3) 0.1916(2) 0.0792(9) Uani d . 1 . . C
  H22 -0.0817 -0.0971 0.2128 0.095 Uiso calc R 1 . . H
  C23 -0.0570(3) 0.0184(3) 0.12151(19) 0.0791(9) Uani d . 1 . . C
  H23 -0.1334 -0.0033 0.0953 0.095 Uiso calc R 1 . . H
  C24 0.0247(3) 0.1069(3) 0.08941(16) 0.0624(7) Uani d . 1 . . C
  H24 0.0037 0.1442 0.0416 0.075 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 0.1206(17) 0.0523(11) 0.0535(10) -0.0009(11) 0.0142(11) 0.0106(9)
  O2 0.0526(9) 0.0596(10) 0.0474(9) -0.0157(8) 0.0050(7) 0.0095(8)
  O3 0.0616(11) 0.0754(12) 0.0517(10) -0.0208(9) -0.0012(8) 0.0043(9)
  C1 0.0457(12) 0.0493(13) 0.0432(11) -0.0100(10) 0.0010(10) 0.0093(10)
  C2 0.0506(13) 0.0468(13) 0.0409(11) -0.0078(10) 0.0024(10) 0.0051(10)
  C3 0.0534(14) 0.0560(15) 0.0443(12) -0.0074(11) 0.0053(10) 0.0065(11)
  C4 0.0570(14) 0.0549(15) 0.0543(14) -0.0148(12) -0.0013(12) 0.0165(12)
  C5 0.085(2) 0.0472(15) 0.0800(19) -0.0011(14) -0.0085(16) 0.0060(14)
  C6 0.132(3) 0.0495(19) 0.112(3) 0.017(2) 0.001(3) -0.0103(19)
  C7 0.140(3) 0.077(2) 0.094(2) 0.038(2) 0.034(2) -0.005(2)
  C8 0.078(2) 0.072(2) 0.080(2) 0.0085(16) 0.0222(16) -0.0025(16)
  C9 0.0504(13) 0.0500(14) 0.0509(13) -0.0002(11) 0.0004(11) 0.0036(11)
  C10 0.0545(14) 0.0473(14) 0.0539(14) -0.0028(11) -0.0070(11) 0.0074(11)
  C11 0.0574(14) 0.0511(14) 0.0481(13) -0.0068(11) 0.0026(11) 0.0047(11)
  C12 0.0534(14) 0.0538(14) 0.0506(13) -0.0104(11) 0.0060(11) -0.0004(11)
  C13 0.0685(17) 0.0641(17) 0.0673(17) -0.0014(14) 0.0087(14) -0.0034(14)
  C14 0.082(2) 0.086(2) 0.092(2) -0.0015(18) 0.0210(19) -0.027(2)
  C15 0.083(2) 0.116(3) 0.067(2) -0.022(2) 0.0206(17) -0.030(2)
  C16 0.082(2) 0.105(3) 0.0489(15) -0.0206(19) 0.0014(14) -0.0022(16)
  C17 0.0627(16) 0.0696(17) 0.0509(14) -0.0100(13) 0.0015(12) 0.0017(13)
  C18 0.0535(14) 0.0498(13) 0.0411(12) -0.0046(11) 0.0064(10) -0.0012(10)
  C19 0.0523(13) 0.0470(13) 0.0450(12) -0.0023(10) 0.0140(10) -0.0003(10)
  C20 0.0637(16) 0.0771(18) 0.0517(14) -0.0067(14) 0.0104(12) 0.0113(13)
  C21 0.085(2) 0.080(2) 0.0697(18) 0.0008(17) 0.0252(17) 0.0264(16)
  C22 0.081(2) 0.0637(18) 0.098(2) -0.0117(16) 0.0393(19) 0.0189(17)
  C23 0.0668(18) 0.082(2) 0.090(2) -0.0261(16) 0.0130(16) 0.0118(18)
  C24 0.0626(16) 0.0629(16) 0.0621(15) -0.0154(13) 0.0075(13) 0.0067(13)
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 C11 . 1.221(3) yes
  O2 C18 . 1.364(3) yes
  O2 C1 . 1.407(3) yes
  O3 C18 . 1.199(3) yes
  C1 C2 . 1.378(3) yes
  C1 C9 . 1.402(3) yes
  C2 C3 . 1.410(3) yes
  C2 C11 . 1.493(3) yes
  C3 C4 . 1.364(3) yes
  C4 C10 . 1.402(4) yes
  C5 C6 . 1.388(5) yes
  C5 C10 . 1.450(4) yes
  C6 C7 . 1.376(5) yes
  C7 C8 . 1.406(5) yes
  C8 C9 . 1.454(4) yes
  C9 C10 . 1.412(3) yes
  C11 C12 . 1.495(3) yes
  C12 C17 . 1.386(3) ?
  C12 C13 . 1.391(4) ?
  C13 C14 . 1.383(4) ?
  C14 C15 . 1.378(5) ?
  C15 C16 . 1.374(5) ?
  C16 C17 . 1.385(4) ?
  C18 C19 . 1.479(3) yes
  C19 C20 . 1.381(3) ?
  C19 C24 . 1.383(3) ?
  C20 C21 . 1.378(4) ?
  C21 C22 . 1.357(4) ?
  C22 C23 . 1.369(4) ?
  C23 C24 . 1.383(4) ?
_cod_database_code 2008388