#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005211.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_2005211
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2069
_journal_page_last              2071
_publ_section_title
;
Formylation versus Alkylation of Secondary Amines in DMF
;
_chemical_formula_sum          'C21 H17 N3 O5'
_chemical_formula_weight        391.4
_symmetry_cell_setting          monoclinic
_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_
_symmetry_equiv_pos_as_xyz
        x,y,z
        x,1/2-y,1/2+z
        '-x,-y,-z'
        '-x,1/2+y,1/2-z'
_cell_length_a                  14.062(4)
_cell_length_b                  12.046(2)
_cell_length_c                  11.697(2)
_cell_angle_alpha               90
_cell_angle_beta                102.63(2)
_cell_angle_gamma               90
_cell_volume                    1933.4(7)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.345
_cell_measurement_temperature   291
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1)            .6478(1)        .7383(1)        .1000(1)        .054(1)
C(2)            .6026(1)        .6535(2)        .0276(2)        .059(1)
O(2)            .6110(1)        .5565(1)        .0522(2)        .089(1)
C(3)            .5443(1)        .7084(2)        -.0787(2)       .056(1)
C(4)            .4861(2)        .6645(2)        -0.1778(2)      .076(1)
C(5)            .4412(2)        .7390(3)        -0.2637(2)      .088(1)
C(6)            .4547(2)        .8517(3)        -0.2496(2)      .090(1)
C(7)            .5118(2)        .8950(2)        -0.1484(2)      .075(1)
C(8)            .5573(1)        .8217(2)        -.0641(2)       .057(1)
C(9)            .6237(1)        .8420(2)        .0509(2)        .060(1)
O(9)            .6529(1)        .9293(1)        .0967(2)        .085(1)
C(10)           .7179(1)        .7198(2)        .2098(2)        .065(1)
C(11)           .8185(1)        .6911(2)        .1901(2)        .054(1)
N(12)           .8567(1)        .7781(1)        .1267(1)        .046(1)
C(13)           .8991(1)        .8765(1)        .1895(2)        .053(1)
C(14)           1.0009(1)       .8567(2)        .2621(2)        .060(1)
N(15)           1.0668(1)       .8192(1)        .1897(1)        .052(1)
C(16)           1.1127(1)       .8903(1)        .1250(2)        .052(1)
O(16)           1.1064(1)       .9899(1)        .1247(1)        .078(1)
C(17)           1.1675(1)       .8181(1)        .0593(2)        .052(1)
C(18)           1.2244(2)       .8465(2)        -.0184(2)       .070(1)
C(19)           1.2659(2)       .7603(3)        -.0687(2)       .086(1)
C(20)           1.2512(2)       .6521(3)        -.0427(2)       .091(1)
C(21)           1.1938(2)       .6227(2)        .0355(2)        .077(1)
C(22)           1.1526(1)       .7089(2)        .0865(2)        .057(1)
C(23)           1.0874(1)       .7080(1)        .1715(2)        .057(1)
O(23)           1.0569(1)       .6305(1)        .2176(2)        .082(1)
C(24)           .8583(2)        .7631(2)        .0137(2)        .058(1)
O(24)           .8284(1)        .6812(1)        -.0441(1)       .086(1)
H(4A)           .4764           .5859           -0.1868         .091
H(5A)           .4009           .7122           -0.3354         .105
H(6A)           .4232           .9013           -0.3105         .108
H(7A)           .5202           .9736           -0.1365         .09
H(10A)          .6948           .661            .2521           .078
H(10B)          .7232           .7858           .2567           .078
H(11A)          .863            .6784           .2638           .065
H(11B)          .8136           .6236           .1455           .065
H(13A)          .8572           .9025           .2385           .064
H(13B)          .9031           .9337           .1336           .064
H(14A)          1.0258          .9234           .3028           .072
H(14B)          .9973           .8006           .3192           .072
H(18A)          1.2343          .9229           -0.036          .085
H(19A)          1.3066          .7766           -0.1227         .103
H(20A)          1.2801          .5939           -0.0797         .109
H(21A)          1.1826          .5472           .0552           .091
H(24A)          .8852           .8214           -0.0253         .071