#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010307.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_2010307
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1972
_journal_page_last  1974
_publ_section_title
;
Diethyl 6(R)-3-(4-Chlorophenyl)-2-ethoxycarbonyl-6-(1,2,3,4-tetraoxyacetyl-D-
arabino-butyl)-1,2,3,6-tetrahydrotetrazinoate, C~26~H~33~ClN~4~O~12~
;
loop_
_publ_author_name
  'Di\'anez, M. J.'
  'Estrada, M. D.'
  'L\'opez-Castro, A.'
  'P\'erez-Garrido, S.'
_chemical_formula_sum  'C26 H33 Cl1 N4 O12'
_chemical_formula_weight  629
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_cell_length_a  13.673(2)
_cell_length_b  28.300(2)
_cell_length_c  8.314(5)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3216(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.29
_exptl_crystal_density_meas  1.30
_refine_ls_R_factor_obs  0.060
_refine_ls_wR_factor_obs  0.060
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  Cl .0788(4) .9151(2) .3953(8) .114(3)
  O31 -.3083(6) .9179(3) 1.1700(9) .072(3)
  O32 -.2637(6) .9560(2) .9391(9) .074(3)
  O41 -.3114(6) .7622(3) 1.0626(12) .085(3)
  O42 -.1804(6) .8081(2) 1.0678(11) .072(3)
  O511 -.5933(5) .8498(2) .9887(9) .061(2)
  O512 -.6241(8) .9251(3) .9355(14) .109(4)
  O521 -.5093(6) .7945(2) 1.2283(8) .054(2)
  O522 -.4018(9) .7859(3) 1.4277(12) .109(5)
  O531 -.6587(6) .8534(3) 1.3152(9) .068(3)
  O532 -.6518(9) .8050(4) 1.5263(13) .128(5)
  O541 -.6164(7) .9379(3) 1.4760(10) .078(3)
  O542 -.6002(8) 1.0104(3) 1.3906(13) .106(4)
  N1 -.3626(7) .8683(4) .6937(11) .068(3)
  N2 -.2772(7) .8795(4) .7733(10) .068(3)
  N3 -.2763(6) .8781(3) .9408(10) .053(3)
  N4 -.3254(6) .8384(3) .9990(10) .054(3)
  C5 -.4261(7) .8344(4) .9436(13) .056(3)
  C6 -.4315(8) .8508(4) .7713(13) .063(4)
  C21 -.1891(9) .8863(4) .6867(13) .060(4)
  C22 -.1929(9) .8785(4) .5168(14) .070(4)
  C23 -.1094(11) .8889(4) .4261(17) .084(5)
  C24 -.0257(11) .9043(5) .508(2)  .094(6)
  C25 -.0220(10) .9097(5) .671(2)  .091(6)
  C26 -.1045(9) .9002(5) .7597(16) .080(5)
  C31 -.2878(8) .9187(4) 1.0301(13) .059(3)
  C32 -.2456(14) .9999(4) 1.0270(19) .097(5)
  C33 -.1432(11) 1.0023(5) 1.082(2)  .120(7)
  C41 -.2735(8) .7986(3) 1.0419(14) .061(4)
  C42 -.1210(10) .7714(4) 1.135(2)  .106(7)
  C43 -.0258(12) .7878(5) 1.175(2)  .123(8)
  C51 -.4989(7) .8622(3) 1.0547(12) .053(3)
  C52 -.4920(8) .8456(3) 1.2290(12) .054(3)
  C53 -.5610(8) .8688(4) 1.3463(13) .060(3)
  C54 -.5600(9) .9212(4) 1.3423(14) .072(4)
  C511 -.6514(9) .8852(4) .9411(15) .072(4)
  C512 -.7459(10) .8676(5) .8759(19) .099(6)
  C521 -.4585(11) .7696(4) 1.3383(14) .081(5)
  C522 -.4868(15) .7196(5) 1.3235(18) .115(7)
  C531 -.6939(11) .8178(5) 1.4088(19) .091(6)
  C532 -.7847(12) .7977(6) 1.331(2)  .133(8)
  C541 -.6342(10) .9855(5) 1.4791(16) .081(5)
  C542 -.6992(11) 1.0025(5) 1.6172(18) .102(6)
  H5 -.448 .802 .952 .059
  H6 -.494 .845 .712 .069
  H22 -.255 .868 .461 .064
  H23 -.109 .884 .311 .088
  H25 .041 .917 .730 .092
  H26 -.097 .899 .879 .078
  H321 -.258 1.029 .956 .100
  H322 -.290 1.006 1.114 .100
  H331 -.133 .975 1.157 .121
  H332 -.098 .999 .988 .121
  H333 -.130 1.032 1.140 .121
  H421 -.155 .754 1.229 .113
  H422 -.117 .742 1.060 .113
  H431 .005 .799 1.084 .126
  H432 -.035 .812 1.264 .126
  H433 .012 .760 1.226 .126
  H51 -.485 .896 1.058 .054
  H52 -.426 .855 1.267 .056
  H53 -.535 .861 1.456 .061
  H541 -.587 .935 1.235 .074
  H542 -.494 .937 1.336 .074
  H61 -.726 .846 .772 .103
  H62 -.778 .847 .949 .103
  H63 -.788 .892 .831 .103
  H71 -.557 .714 1.348 .111
  H72 -.472 .706 1.212 .111
  H73 -.447 .699 1.403 .111
  H81 -.836 .822 1.344 .131
  H82 -.776 .785 1.233 .131
  H83 -.812 .770 1.412 .131
  H91 -.763 .980 1.605 .101
  H92 -.667 .988 1.719 .101
  H93 -.714 1.032 1.623 .101
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl C24 1.741(17) yes
  O31 C31 1.198(13) yes
  O32 C31 1.339(12) yes
  O32 C32 1.462(14) yes
  O41 C41 1.168(12) yes
  O42 C41 1.321(13) yes
  O42 C42 1.437(16) yes
  O511 C51 1.444(12) yes
  O511 C511 1.342(14) yes
  O512 C511 1.190(14) yes
  O522 C521 1.169(17) yes
  O531 C53 1.431(13) yes
  O531 C531 1.364(16) yes
  O532 C531 1.186(19) yes
  O541 C54 1.430(14) yes
  O541 C541 1.369(17) yes
  O542 C541 1.130(17) yes
  O521 C52 1.467(11) yes
  O521 C521 1.349(14) yes
  N1 N2 1.381(13) yes
  N1 C6 1.244(14) yes
  N2 N3 1.399(11) yes
  N2 C21 1.415(15) yes
  N3 N4 1.392(11) yes
  N3 C31 1.378(13) yes
  N4 C5 1.455(13) yes
  N4 C41 1.382(12) yes
  C5 C6 1.509(15) yes
  C5 C51 1.564(14) yes
  C21 C22 1.430(15) yes
  C21 C26 1.362(17) yes
  C22 C23 1.396(19) yes
  C23 C24 1.40(2)  yes
  C24 C25 1.37(3)  yes
  C25 C26 1.38(2)  yes
  C32 C33 1.48(2)  yes
  C42 C43 1.43(2)  yes
  C51 C52 1.532(14) yes
  C52 C53 1.507(14) yes
  C53 C54 1.485(15) yes
  C511 C512 1.492(18) yes
  C521 C522 1.472(18) yes
  C531 C532 1.51(2)  yes
  C541 C542 1.51(2)  yes