#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200299.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_2200299
loop_
_publ_author_name
'Russi, Silvia'
'Mombr\'u, Alvaro W.'
'Gamenara, Daniela'
'Dias, Eduardo'
'Heinzen, Horacio'
'Moyna, Patrick'
'Faccio, Ricardo'
'Suescun, Leopoldo'
'Mariezcurrena, Ra\'ul A.'
_publ_section_title
;
4,5,6,9-Tetramethoxy-11-phenyl-10-oxa-11-azatricyclo[7.2.2.0^2,7^]-
trideca-2(7),3,5,12-tetraen-8-one
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o444
_journal_page_last               o446
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C21 H21 N O6'
_chemical_formula_moiety         'C21 H21 N O6'
_chemical_formula_sum            'C21 H21 N O6'
_chemical_formula_weight         383.39
_chemical_melting_point          387.5(5)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.956(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.495(2)
_cell_length_b                   10.2178(18)
_cell_length_c                   15.154(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1878.8(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.355
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '387-388 K' was changed to '387.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2200299
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'
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
C7 .00563(15) .77843(19) .14866(14) .0385(4) Uani d . 1 . . C
C6 -.08759(15) .7929(2) .16777(15) .0432(5) Uani d . 1 . . C
C5 -.07709(16) .8316(2) .25884(16) .0478(5) Uani d . 1 . . C
C4 .02604(17) .8594(2) .33397(16) .0484(5) Uani d . 1 . . C
C3 .11862(16) .8433(2) .31717(14) .0424(5) Uani d . 1 . . C
H3 .1880 .8598 .3677 .051 Uiso calc R 1 . . H
C2 .10964(14) .80323(18) .22696(14) .0365(4) Uani d . 1 . . C
C1 .21776(14) .78348(18) .21972(13) .0351(4) Uani d . 1 . . C
H1 .2786 .7896 .2858 .042 Uiso calc R 1 . . H
C12 .22504(15) .65380(18) .17618(15) .0388(4) Uani d . 1 . . C
H12 .2681 .5858 .2148 .047 Uiso calc R 1 . . H
C13 .16764(15) .64135(19) .08099(15) .0417(5) Uani d . 1 . . C
H13 .1728 .5667 .0482 .050 Uiso calc R 1 . . H
C9 .09356(15) .75240(19) .02756(13) .0386(4) Uani d . 1 . . C
O10 .14043(10) .88179(12) .06203(9) .0380(3) Uani d . 1 . . O
N11 .22991(11) .89065(15) .15848(10) .0348(4) Uani d . 1 . . N
C1' .33517(14) .89093(18) .15450(13) .0362(4) Uani d . 1 . . C
C2' .42359(15) .9407(2) .23617(15) .0459(5) Uani d . 1 . . C
H2' .4135 .9686 .2901 .046(6) Uiso calc R 1 . . H
C3' .52644(17) .9491(2) .23794(18) .0572(6) Uani d . 1 . . C
H3' .5855 .9818 .2932 .067(7) Uiso calc R 1 . . H
C4' .54176(18) .9092(3) .15815(19) .0653(7) Uani d . 1 . . C
H4' .6110 .9155 .1592 .066(7) Uiso calc R 1 . . H
C5' .4545(2) .8600(3) .07699(19) .0658(7) Uani d . 1 . . C
H5' .4652 .8326 .0232 .080(8) Uiso calc R 1 . . H
C6' .35047(17) .8505(2) .07421(15) .0507(5) Uani d . 1 . . C
H6' .2917 .8172 .0189 .048(6) Uiso calc R 1 . . H
O81 -.09261(12) .69348(19) -.01466(12) .0658(5) Uani d . 1 . . O
C61 -.24770(18) .8769(2) .04003(18) .0619(6) Uani d . 1 . . C
H61A -.3199 .8514 -.0075 .074 Uiso calc R 1 . . H
H61B -.2066 .9103 .0068 .074 Uiso calc R 1 . . H
H61C -.2540 .9436 .0819 .074 Uiso calc R 1 . . H
C51 -.2104(2) .7344(3) .2982(2) .0899(11) Uani d . 1 . . C
H51A -.2746 .7547 .3075 .108 Uiso calc R 1 . . H
H51B -.1546 .6982 .3576 .108 Uiso calc R 1 . . H
H51C -.2293 .6719 .2460 .108 Uiso calc R 1 . . H
C41 .12584(19) .9639(3) .48911(18) .0671(7) Uani d . 1 . . C
H41A .1171 .9860 .5469 .081 Uiso calc R 1 . . H
H41B .1369 1.0423 .4597 .081 Uiso calc R 1 . . H
H41C .1885 .9075 .5067 .081 Uiso calc R 1 . . H
C91 .0061(2) .8511(2) -.13090(16) .0593(6) Uani d . 1 . . C
H91A -.0072 .8362 -.1977 .071 Uiso calc R 1 . . H
H91B .0466 .9311 -.1078 .071 Uiso calc R 1 . . H
H91C -.0630 .8576 -.1273 .071 Uiso calc R 1 . . H
C8 -.00847(15) .7393(2) .04852(15) .0427(5) Uani d . 1 . . C
O61 -.19195(10) .76589(15) .09787(11) .0539(4) Uani d . 1 . . O
O51 -.16999(12) .85037(17) .27366(13) .0636(5) Uani d . 1 . . O
O41 .02894(13) .89809(19) .42060(12) .0673(5) Uani d . 1 . . O
O91 .06864(12) .74409(14) -.07090(9) .0490(4) Uani d . 1 . . O
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
C7 .0309(9) .0398(10) .0434(10) .0015(8) .0149(8) .0043(8)
C6 .0268(9) .0438(11) .0550(12) .0002(8) .0141(9) .0101(9)
C5 .0331(10) .0573(13) .0597(13) .0067(9) .0262(9) .0080(10)
C4 .0418(11) .0592(14) .0509(12) .0060(10) .0263(10) .0018(10)
C3 .0324(10) .0534(12) .0416(10) .0005(9) .0165(8) .0003(9)
C2 .0296(9) .0400(10) .0415(10) .0023(8) .0171(8) .0036(8)
C1 .0255(8) .0453(10) .0334(9) .0012(8) .0119(7) .0030(8)
C12 .0320(9) .0370(10) .0478(11) .0037(8) .0179(8) .0068(8)
C13 .0391(10) .0371(10) .0491(11) .0023(8) .0193(9) -.0020(9)
C9 .0338(10) .0407(11) .0355(9) -.0010(8) .0100(8) -.0036(8)
O10 .0315(7) .0381(7) .0369(7) .0007(5) .0081(5) .0029(6)
N11 .0270(7) .0404(8) .0338(8) .0003(7) .0104(6) -.0006(7)
C1' .0318(9) .0361(9) .0428(10) .0033(8) .0183(8) .0047(8)
C2' .0361(10) .0517(12) .0499(11) -.0030(9) .0188(9) -.0048(10)
C3' .0351(11) .0654(15) .0672(15) -.0052(10) .0188(11) .0010(12)
C4' .0364(12) .0895(19) .0785(17) .0035(12) .0330(12) .0177(15)
C5' .0580(15) .093(2) .0620(15) .0077(13) .0408(13) .0062(14)
C6' .0431(11) .0697(15) .0420(11) .0024(10) .0210(10) .0040(10)
O81 .0414(8) .0868(12) .0588(9) -.0174(8) .0124(7) -.0184(9)
C61 .0403(12) .0710(16) .0639(15) .0120(11) .0132(10) .0121(13)
C51 .0595(16) .123(3) .110(2) .0247(17) .0585(17) .054(2)
C41 .0571(14) .0875(19) .0608(14) .0084(14) .0294(12) -.0169(14)
C91 .0566(14) .0620(15) .0394(11) -.0034(11) .0024(10) .0065(10)
C8 .0306(9) .0432(11) .0466(11) -.0017(8) .0098(8) .0002(9)
O61 .0269(7) .0596(9) .0640(10) -.0024(6) .0097(6) .0122(8)
O51 .0397(8) .0797(12) .0832(11) .0097(8) .0376(8) .0072(9)
O41 .0507(9) .1044(14) .0582(10) -.0014(9) .0345(8) -.0161(9)
O91 .0521(8) .0541(9) .0346(7) .0032(7) .0132(6) -.0022(6)
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
C7 C2 . 1.409(3) y
C7 C6 . 1.417(3) ?
C7 C8 . 1.499(3) y
C6 O61 . 1.370(2) ?
C6 C5 . 1.382(3) ?
C5 O51 . 1.381(2) ?
C5 C4 . 1.388(3) ?
C4 O41 . 1.355(3) ?
C4 C3 . 1.390(3) ?
C3 C2 . 1.380(3) ?
C2 C1 . 1.524(2) y
C1 N11 . 1.490(2) y
C1 C12 . 1.502(3) y
C12 C13 . 1.311(3) y
C13 C9 . 1.495(3) y
C9 O91 . 1.381(2) ?
C9 O10 . 1.460(2) y
C9 C8 . 1.548(3) y
O10 N11 . 1.4345(18) y
N11 C1' . 1.448(2) ?
C1' C6' . 1.383(3) ?
C1' C2' . 1.386(3) ?
C2' C3' . 1.379(3) ?
C3' C4' . 1.375(3) ?
C4' C5' . 1.373(4) ?
C5' C6' . 1.390(3) ?
O81 C8 . 1.214(2) ?
C61 O61 . 1.430(3) ?
C51 O51 . 1.420(3) ?
C41 O41 . 1.432(3) ?
C91 O91 . 1.437(3) ?