#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005356.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_2005356
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2359
_journal_page_last  2363
_publ_section_title
;
 The Anhydrous Racemate of the Carcinostatic Agent
 Cyclophosphamide and of the Bicyclic Degradation Product
 1-(2-Chloroethyl)tetrahydro-1H,5H-
 1,3,2-diazaphospholo[2,1-b][1,3,2]oxazaphosphorine 9-Oxide
;
_chemical_formula_sum  'C7 H15 Cl2 N2 O2 P'
_chemical_formula_weight  261.08
_symmetry_cell_setting  orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_symmetry_space_group_name_H-M  'P b c a'
_cell_length_a  9.9062(10)
_cell_length_b  9.8380(10)
_cell_length_c  24.061(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2344.9(4)
_cell_formula_units_Z  8
_exptl_crystal_density_diffrn  1.479
_cell_measurement_temperature  173(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 P 1 0.38902(5) 0.15394(5) 0.32586(2) 0.01627(12)
 Cl1 1 0.18907(6) 0.23390(7) 0.45703(3) 0.0438(2)
 Cl2 1 0.64920(7) 0.54731(6) 0.41361(3) 0.0433(2)
 N1 1 0.4538(2) 0.1928(2) 0.38658(6) 0.0194(3)
 N2 1 0.3410(2) 0.2977(2) 0.29835(7) 0.0197(3)
 H2' 1 0.2922(23) 0.3422(23) 0.3168(9) 0.022(6)
 O1 1 0.29079(14) 0.04196(13) 0.33110(6) 0.0252(3)
 O2 1 0.51383(13) 0.11429(13) 0.28774(5) 0.0213(3)
 C1 1 0.3290(2) 0.3105(2) 0.23736(8) 0.0217(4)
 H1A 1 0.3108(2) 0.4063(2) 0.22735(8) 0.026
 H1B 1 0.2526(2) 0.2544(2) 0.22399(8) 0.026
 C2 1 0.4585(2) 0.2638(2) 0.20995(8) 0.0241(4)
 H2A 1 0.5327(2) 0.3262(2) 0.22027(8) 0.029
 H2B 1 0.4477(2) 0.2670(2) 0.16906(8) 0.029
 C3 1 0.4946(2) 0.1201(2) 0.22756(8) 0.0243(4)
 H3A 1 0.4214(2) 0.0571(2) 0.21655(8) 0.029
 H3B 1 0.5785(2) 0.0913(2) 0.20859(8) 0.029
 C4 1 0.4277(2) 0.1061(2) 0.43477(8) 0.0255(4)
 H4A 1 0.5153(2) 0.0746(2) 0.44985(8) 0.031
 H4B 1 0.3773(2) 0.0249(2) 0.42220(8) 0.031
 C5 1 0.3490(2) 0.1734(2) 0.48115(9) 0.0317(5)
 H5A 1 0.4018(2) 0.2505(2) 0.49619(9) 0.038
 H5B 1 0.3346(2) 0.1072(2) 0.51159(9) 0.038
 C6 1 0.5612(2) 0.2944(2) 0.39085(8) 0.0225(4)
 H6A 1 0.6040(2) 0.3058(2) 0.35398(8) 0.027
 H6B 1 0.6310(2) 0.2611(2) 0.41693(8) 0.027
 C7 1 0.5095(2) 0.4319(2) 0.41097(9) 0.0285(5)
 H7A 1 0.4687(2) 0.4226(2) 0.44832(9) 0.034
 H7B 1 0.4397(2) 0.4667(2) 0.38519(9) 0.034
_cod_database_code 2005356