data_2005539
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    	C52
_journal_page_first    	2641
_journal_page_last    	2644
_publ_section_title    	
;
A New Conformationally Restricted
Aspartic Acid Analogue with a Cyclohexanone Skeleton.
;
_chemical_formula_sum    	'C16 H17 N O6'
_chemical_formula_weight    	319.31
_symmetry_cell_setting    	Orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, -y, z+1/2'
    'x+1/2, -y+1/2, -z'
    '-x, y+1/2, -z+1/2'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	8.707(1)
_cell_length_b    	9.313(1)
_cell_length_c    	19.869(1)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	1611.1(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.316
_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
    N 1 0.6925(2) 0.3084(2) 0.25896(7) 0.0339(3)
    H 1 0.6275(2) 0.2343(2) 0.25000(7) 0.063(2)
    O1 1 0.6665(2) 0.2918(2) 0.52787(7) 0.0587(5)
    O2 1 0.5351(2) 0.5743(2) 0.27031(7) 0.0473(4)
    O3 1 0.7228(2) 0.63323(14) 0.34254(7) 0.0475(4)
    O4 1 0.8562(2) 0.4711(2) 0.21835(8) 0.0545(4)
    O5 1 0.8262(2) 0.1110(2) 0.38483(9) 0.0582(4)
    O6 1 1.0080(2) 0.2061(2) 0.31920(8) 0.0508(4)
    H0 1 1.0383(2) 0.1156(2) 0.31948(8) 0.063(2)
    C1 1 0.6767(2) 0.3829(2) 0.32356(9) 0.0302(4)
    C2 1 0.8285(2) 0.3660(2) 0.36456(9) 0.0306(4)
    H2 1 0.9015(2) 0.4395(2) 0.34428(9) 0.063(2)
    C3 1 0.8115(2) 0.4022(2) 0.44029(9) 0.0360(4)
    H3A 1 0.8084(2) 0.5113(2) 0.44608(9) 0.063(2)
    H3B 1 0.8990(2) 0.3690(2) 0.46452(9) 0.063(2)
    C4 1 0.6672(2) 0.3466(2) 0.47215(9) 0.0386(4)
    C5 1 0.5229(2) 0.3693(2) 0.43263(10) 0.0430(5)
    H5A 1 0.5078(2) 0.4620(2) 0.42972(10) 0.063(2)
    H5B 1 0.4345(2) 0.3194(2) 0.45537(10) 0.063(2)
    C6 1 0.5389(2) 0.3149(2) 0.36021(10) 0.0376(4)
    H6A 1 0.4482(2) 0.3402(2) 0.33530(10) 0.063(2)
    H6B 1 0.5543(2) 0.2118(2) 0.36291(10) 0.063(2)
    C7 1 0.6375(2) 0.5416(2) 0.30784(9) 0.0338(4)
    C8 1 0.7010(4) 0.7841(2) 0.3276(2) 0.0734(9)
    H8A 1 0.7705(4) 0.8381(2) 0.3540(2) 0.063(2)
    H8B 1 0.5976(4) 0.8181(2) 0.3419(2) 0.063(2)
    H8C 1 0.7247(4) 0.7981(2) 0.2803(2) 0.063(2)
    C9 1 0.7873(2) 0.3571(2) 0.21086(9) 0.0367(4)
    C10 1 0.8052(3) 0.2656(2) 0.14915(10) 0.0420(5)
    C11 1 0.8003(2) 0.1169(2) 0.15274(11) 0.0426(5)
    H11 1 0.7894(2) 0.0721(2) 0.19182(11) 0.063(2)
    C12 1 0.8174(2) 0.0359(3) 0.09484(12) 0.0494(5)
    H12 1 0.8106(2) -0.0693(3) 0.10136(12) 0.063(2)
    C13 1 0.8384(4) 0.1018(3) 0.03411(12) 0.0707(8)
    H13 1 0.8570(4) 0.0410(3) -0.01138(12) 0.063(2)
    C14 1 0.8482(6) 0.2490(4) 0.03095(13) 0.104(2)
    H14 1 0.8587(6) 0.2965(4) -0.00803(13) 0.063(2)
    C15 1 0.8314(5) 0.3311(3) 0.08858(12) 0.0815(11)
    H15 1 0.8587(5) 0.4390(3) 0.08858(12) 0.063(2)
    C16 1 0.8855(2) 0.2126(2) 0.35769(10) 0.0363(4)