#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004755.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_2004755
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     978
_journal_page_last     980
_publ_section_title
;
4-tert-Butyloxycarbonyl-6(S)-(hydroxymethyl)-
3(S)-(1-methylethyl)piperazin-2-one
;
_chemical_formula_moiety     'C13 H24 N2 O4'
_chemical_formula_sum     'C13 H24 N2 O4'
_chemical_formula_weight     272.34
_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'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     7.8900(10)
_cell_length_b     11.7520(10)
_cell_length_c     17.0280(10)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1578.9(3)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.146
_cell_measurement_temperature     293(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
N1 1  .1426(5)  .6207(4)  .5218(3)  .0830(10)
H1 1  .068(6)  .675(4)  .515(4)  .100
C2 1  .3045(6)  .6436(6)  .5054(3)  .077(2)
C3 1  .4322(6)  .5472(5)  .5123(3)  .0730(10)
H3 1  .5356(6)  .5783(5)  .5359(3)  .087
N4 1  .3672(5)  .4589(4)  .5648(2)  .0720(10)
C5 1  .1964(7)  .4200(5)  .5462(3)  .084(2)
H5A 1  .1650(7)  .3578(5)  .5807(3)  .100
H5B 1  .1923(7)  .3926(5)  .4924(3)  .100
C6 1  .0743(6)  .5178(5)  .5564(3)  .079(2)
H6 1  -.0298(6)  .4986(5)  .5280(3)  .095
O21 1  .3495(5)  .7398(4)  .4841(3)  .0950(10)
C31 1  .4783(9)  .5015(6)  .4302(4)  .103(2)
H31 1  .3725(9)  .4854(6)  .4022(4)  .124
C32 1  .5757(12)  .5847(8)  .3835(4)  .148(3)
H32A 1  .510(4)    .653(3)    .377(4)    .222
H32B 1  .600(9)    .553(3)    .3328(19)  .222
H32C 1  .680(5)    .602(5)    .410(3)    .222
C33 1  .5768(16)  .3889(8)  .4384(5)  .173(4)
H33A 1  .505(4)    .332(2)    .461(5)    .259
H33B 1  .674(6)    .4004(18)  .471(4)    .259
H33C 1  .613(10)    .364(4)    .3875(8)  .259
C41 1  .4637(6)  .4195(5)  .6233(3)  .0740(10)
O41 1  .6045(4)  .4563(3)  .6382(2)  .0910(10)
O42 1  .3830(4)  .3398(3)  .6646(2)  .0880(10)
C42 1  .4521(8)  .2940(5)  .7372(4)  .095(2)
C43 1  .3088(10)  .2149(7)  .7639(5)  .122(3)
H43A 1  .209(3)    .2591(9)  .775(3)    .184
H43B 1  .343(3)    .175(4)    .811(2)    .184
H43C 1  .285(5)    .161(3)    .7232(15)  .184
C44 1  .6131(11)  .2300(8)  .7237(7)  .154(4)
H44A 1  .648(5)    .195(5)    .7719(12)  .231
H44B 1  .700(3)    .2817(13)  .706(4)    .231
H44C 1  .595(3)    .173(4)    .685(3)    .231
C45 1  .4745(14)  .3889(8)  .7946(4)  .156(4)
H45A 1  .558(8)    .441(4)    .775(3)    .234
H45B 1  .512(11)    .3585(12)  .8441(16)  .234
H45C 1  .369(3)    .428(5)    .802(4)    .234
C61 1  .0274(7)  .5377(6)  .6408(3)  .101(2)
H61A 1  .1292(7)  .5547(6)  .6706(3)  .122
H61B 1  -.0468(7)  .6033(6)  .6441(3)  .122
O61 1  -.0537(5)  .4437(5)  .6743(3)  .127(2)
H61 1 -0.156(4)  .437(9)  .669(6)  .190
_cod_database_code 2004755