#------------------------------------------------------------------------------
#$Date: 2012-01-03 17:39:29 +0000 (Tue, 03 Jan 2012) $
#$Revision: 31972 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202409.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_2202409
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1946
_journal_page_last  o1948
_publ_section_title
;
tert-Butyl
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3',4'-dimethoxyphenyl)propionate
chloroform sesquisolvate
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  'Clegg, William'
  'Elsegood, Mark R. J.'
_chemical_formula_moiety  'C30 H33 N O6, 1.5 C H Cl3'
_chemical_formula_sum            'C31.5 H34.5 Cl4.5 N O6'
_[local]_cod_chemical_formula_sum_orig 'C31.50 H34.50 Cl4.50 N O6'
_chemical_formula_weight  682.63
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  12.1419(11)
_cell_length_b  5.3779(6)
_cell_length_c  24.926(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.435(10)
_cell_angle_gamma  90.00
_cell_volume  1610.0(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  1.408
_diffrn_ambient_temperature  160(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.4309(2) 0.9455(5) 0.37704(12) 0.0298(6) Uani d . 1 . . C
  H1 0.3981 1.0553 0.3494 0.036 Uiso calc R 1 . . H
  C2 0.5462(2) 0.9545(5) 0.39464(12) 0.0285(6) Uani d . 1 . . C
  C3 0.5938(2) 0.7913(6) 0.43555(12) 0.0308(6) Uani d . 1 . . C
  C4 0.5283(2) 0.6235(6) 0.45789(12) 0.0335(7) Uani d . 1 . . C
  H4 0.5609 0.5112 0.4851 0.040 Uiso calc R 1 . . H
  C5 0.4134(2) 0.6185(6) 0.44043(13) 0.0343(7) Uani d . 1 . . C
  H5 0.3682 0.5050 0.4566 0.041 Uiso calc R 1 . . H
  C6 0.3648(2) 0.7762(6) 0.39998(12) 0.0304(6) Uani d . 1 . . C
  O1 0.61740(16) 1.1130(4) 0.37392(9) 0.0404(6) Uani d . 1 . . O
  C7 0.5687(3) 1.2757(7) 0.33145(14) 0.0447(8) Uani d . 1 . . C
  H7A 0.5131 1.3820 0.3449 0.067 Uiso calc R 1 . . H
  H7B 0.5327 1.1768 0.3008 0.067 Uiso calc R 1 . . H
  H7C 0.6269 1.3797 0.3196 0.067 Uiso calc R 1 . . H
  O2 0.70702(15) 0.8155(4) 0.45125(8) 0.0372(5) Uani d . 1 . . O
  C8 0.7568(3) 0.6385(7) 0.49009(14) 0.0451(8) Uani d . 1 . . C
  H8A 0.7439 0.4703 0.4754 0.068 Uiso calc R 1 . . H
  H8B 0.7237 0.6541 0.5235 0.068 Uiso calc R 1 . . H
  H8C 0.8371 0.6697 0.4981 0.068 Uiso calc R 1 . . H
  C9 0.2409(2) 0.7583(5) 0.37971(13) 0.0302(6) Uani d . 1 . . C
  H9A 0.2154 0.9137 0.3605 0.036 Uiso calc R 1 . . H
  H9B 0.1999 0.7401 0.4110 0.036 Uiso calc R 1 . . H
  C10 0.2141(2) 0.5359(6) 0.34114(12) 0.0304(7) Uani d . 1 . . C
  H10 0.2519 0.3858 0.3590 0.036 Uiso calc R 1 . . H
  C11 0.0898(2) 0.4842(5) 0.33061(13) 0.0323(7) Uani d . 1 . . C
  O3 0.02860(18) 0.5547(4) 0.29049(9) 0.0436(6) Uani d . 1 . . O
  O4 0.05982(15) 0.3575(4) 0.37208(8) 0.0347(5) Uani d . 1 . . O
  C12 -0.0575(2) 0.2753(6) 0.37180(13) 0.0326(7) Uani d . 1 . . C
  C13 -0.0935(3) 0.1097(6) 0.32394(14) 0.0417(8) Uani d . 1 . . C
  H13A -0.0369 -0.0187 0.3220 0.062 Uiso calc R 1 . . H
  H13B -0.1025 0.2090 0.2906 0.062 Uiso calc R 1 . . H
  H13C -0.1645 0.0307 0.3280 0.062 Uiso calc R 1 . . H
  C14 -0.1336(3) 0.5002(6) 0.37261(15) 0.0411(8) Uani d . 1 . . C
  H14A -0.2061 0.4462 0.3812 0.062 Uiso calc R 1 . . H
  H14B -0.1436 0.5806 0.3369 0.062 Uiso calc R 1 . . H
  H14C -0.1000 0.6184 0.4002 0.062 Uiso calc R 1 . . H
  C15 -0.0489(3) 0.1367(7) 0.42536(14) 0.0421(8) Uani d . 1 . . C
  H15A 0.0057 0.0022 0.4259 0.063 Uiso calc R 1 . . H
  H15B -0.1217 0.0666 0.4295 0.063 Uiso calc R 1 . . H
  H15C -0.0251 0.2519 0.4553 0.063 Uiso calc R 1 . . H
  N1 0.25893(19) 0.5802(5) 0.29144(10) 0.0337(6) Uani d . 1 . . N
  H1A 0.2737 0.7326 0.2818 0.040 Uiso calc R 1 . . H
  C16 0.2778(2) 0.3850(6) 0.25989(13) 0.0323(7) Uani d . 1 . . C
  O5 0.26403(18) 0.1684(4) 0.27130(9) 0.0374(5) Uani d . 1 . . O
  O6 0.31859(18) 0.4624(4) 0.21537(9) 0.0395(5) Uani d . 1 . . O
  C17 0.3536(3) 0.2657(7) 0.18178(14) 0.0412(7) Uani d . 1 . . C
  H17A 0.2881 0.1900 0.1594 0.049 Uiso calc R 1 . . H
  H17B 0.3935 0.1344 0.2048 0.049 Uiso calc R 1 . . H
  C18 0.4304(3) 0.3820(6) 0.14562(13) 0.0379(7) Uani d . 1 . . C
  H18 0.3898 0.5137 0.1222 0.045 Uiso calc R 1 . . H
  C19 0.5373(3) 0.4861(6) 0.17632(12) 0.0358(7) Uani d . 1 . . C
  C20 0.5532(3) 0.6770(6) 0.21357(13) 0.0410(7) Uani d . 1 . . C
  H20 0.4912 0.7614 0.2243 0.049 Uiso calc R 1 . . H
  C21 0.6625(3) 0.7450(7) 0.23542(15) 0.0487(9) Uani d . 1 . . C
  H21 0.6745 0.8760 0.2612 0.058 Uiso calc R 1 . . H
  C22 0.7523(3) 0.6227(8) 0.21972(15) 0.0511(9) Uani d . 1 . . C
  H22 0.8257 0.6722 0.2344 0.061 Uiso calc R 1 . . H
  C23 0.7371(3) 0.4289(8) 0.18282(14) 0.0495(9) Uani d . 1 . . C
  H23 0.7994 0.3430 0.1728 0.059 Uiso calc R 1 . . H
  C24 0.6293(3) 0.3613(6) 0.16049(13) 0.0410(8) Uani d . 1 . . C
  C25 0.5887(3) 0.1715(7) 0.12087(13) 0.0428(8) Uani d . 1 . . C
  C26 0.6448(4) -0.0076(8) 0.09507(15) 0.0538(10) Uani d . 1 . . C
  H26 0.7237 -0.0170 0.1022 0.065 Uiso calc R 1 . . H
  C27 0.5863(4) -0.1702(8) 0.05946(15) 0.0587(11) Uani d . 1 . . C
  H27 0.6251 -0.2922 0.0420 0.070 Uiso calc R 1 . . H
  C28 0.4713(4) -0.1592(8) 0.04859(15) 0.0593(11) Uani d . 1 . . C
  H28 0.4319 -0.2723 0.0235 0.071 Uiso calc R 1 . . H
  C29 0.4121(4) 0.0193(7) 0.07465(15) 0.0519(9) Uani d . 1 . . C
  H29 0.3332 0.0271 0.0676 0.062 Uiso calc R 1 . . H
  C30 0.4722(3) 0.1827(7) 0.11076(13) 0.0413(8) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1 0.0237(13) 0.0301(14) 0.0357(16) -0.0012(11) 0.0045(11) -0.0014(13)
  C2 0.0251(13) 0.0270(14) 0.0347(16) -0.0025(11) 0.0081(11) 0.0012(13)
  C3 0.0211(12) 0.0372(15) 0.0337(16) 0.0007(12) 0.0025(11) 0.0024(14)
  C4 0.0284(14) 0.0371(17) 0.0345(16) -0.0009(13) 0.0031(12) 0.0035(14)
  C5 0.0317(14) 0.0329(16) 0.0391(17) -0.0028(13) 0.0078(12) 0.0066(14)
  C6 0.0251(13) 0.0300(14) 0.0369(17) -0.0036(12) 0.0074(12) -0.0028(13)
  O1 0.0311(10) 0.0443(13) 0.0455(13) -0.0051(10) 0.0048(9) 0.0171(11)
  C7 0.0409(17) 0.0470(19) 0.046(2) -0.0070(15) 0.0052(15) 0.0204(17)
  O2 0.0234(9) 0.0480(13) 0.0391(12) 0.0018(9) 0.0008(8) 0.0089(11)
  C8 0.0339(16) 0.056(2) 0.0432(19) 0.0107(15) -0.0025(14) 0.0077(18)
  C9 0.0203(12) 0.0291(14) 0.0408(17) -0.0033(11) 0.0034(11) -0.0053(13)
  C10 0.0255(14) 0.0298(14) 0.0368(17) -0.0024(11) 0.0077(12) -0.0015(13)
  C11 0.0284(14) 0.0278(14) 0.0417(18) -0.0035(12) 0.0085(13) -0.0016(14)
  O3 0.0328(11) 0.0487(14) 0.0476(14) -0.0015(10) 0.0005(10) 0.0081(11)
  O4 0.0250(9) 0.0372(11) 0.0423(12) -0.0088(9) 0.0064(8) 0.0035(10)
  C12 0.0231(13) 0.0283(14) 0.0466(18) -0.0059(12) 0.0053(12) -0.0004(14)
  C13 0.0433(17) 0.0288(16) 0.051(2) -0.0038(14) 0.0023(15) -0.0049(15)
  C14 0.0321(15) 0.0349(17) 0.058(2) 0.0006(13) 0.0125(14) -0.0056(16)
  C15 0.0346(15) 0.0414(17) 0.051(2) -0.0076(14) 0.0087(14) 0.0076(16)
  N1 0.0339(13) 0.0293(13) 0.0397(15) -0.0043(11) 0.0112(11) 0.0001(11)
  C16 0.0293(14) 0.0346(15) 0.0339(17) -0.0008(12) 0.0072(12) -0.0015(13)
  O5 0.0422(11) 0.0306(11) 0.0400(13) -0.0019(9) 0.0076(9) 0.0011(10)
  O6 0.0467(12) 0.0351(11) 0.0397(12) 0.0041(10) 0.0161(10) -0.0006(10)
  C17 0.0490(18) 0.0376(16) 0.0397(18) 0.0025(15) 0.0151(15) -0.0008(15)
  C18 0.0403(16) 0.0413(17) 0.0327(17) 0.0036(14) 0.0074(13) 0.0020(14)
  C19 0.0423(17) 0.0338(15) 0.0311(16) 0.0021(13) 0.0051(13) 0.0025(14)
  C20 0.0461(17) 0.0360(17) 0.0404(18) 0.0070(15) 0.0041(14) 0.0046(16)
  C21 0.0497(19) 0.049(2) 0.046(2) -0.0033(17) -0.0005(16) 0.0044(17)
  C22 0.0458(19) 0.059(2) 0.047(2) 0.0029(17) 0.0020(16) 0.0046(19)
  C23 0.0383(17) 0.066(3) 0.045(2) 0.0068(17) 0.0076(15) 0.0065(19)
  C24 0.0477(18) 0.0423(18) 0.0348(17) 0.0052(15) 0.0122(14) 0.0026(15)
  C25 0.0534(19) 0.0446(18) 0.0327(17) 0.0079(16) 0.0137(15) 0.0076(16)
  C26 0.069(2) 0.054(2) 0.044(2) 0.0146(19) 0.0249(18) 0.0028(19)
  C27 0.092(3) 0.048(2) 0.042(2) 0.008(2) 0.028(2) -0.0015(18)
  C28 0.097(3) 0.050(2) 0.033(2) -0.005(2) 0.019(2) -0.0056(18)
  C29 0.070(2) 0.049(2) 0.0386(19) -0.0066(18) 0.0129(17) 0.0024(17)
  C30 0.0513(18) 0.0413(17) 0.0324(17) -0.0013(16) 0.0102(14) 0.0016(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 H1 . 0.950 no
  C1 C2 . 1.405(4) no
  C1 C6 . 1.391(4) no
  C2 C3 . 1.404(4) no
  C2 O1 . 1.368(3) no
  C3 C4 . 1.373(4) no
  C3 O2 . 1.380(3) no
  C4 H4 . 0.950 no
  C4 C5 . 1.399(4) no
  C5 H5 . 0.950 no
  C5 C6 . 1.382(4) no
  C6 C9 . 1.518(4) no
  O1 C7 . 1.433(4) no
  C7 H7A . 0.980 no
  C7 H7B . 0.980 no
  C7 H7C . 0.980 no
  O2 C8 . 1.427(4) no
  C8 H8A . 0.980 no
  C8 H8B . 0.980 no
  C8 H8C . 0.980 no
  C9 H9A . 0.990 no
  C9 H9B . 0.990 no
  C9 C10 . 1.539(4) no
  C10 H10 . 1.000 no
  C10 C11 . 1.519(4) no
  C10 N1 . 1.444(4) no
  C11 O3 . 1.216(4) no
  C11 O4 . 1.333(4) no
  O4 C12 . 1.491(3) no
  C12 C13 . 1.501(4) no
  C12 C14 . 1.523(4) no
  C12 C15 . 1.519(5) no
  C13 H13A . 0.980 no
  C13 H13B . 0.980 no
  C13 H13C . 0.980 no
  C14 H14A . 0.980 no
  C14 H14B . 0.980 no
  C14 H14C . 0.980 no
  C15 H15A . 0.980 no
  C15 H15B . 0.980 no
  C15 H15C . 0.980 no
  N1 H1A . 0.880 no
  N1 C16 . 1.352(4) no
  C16 O5 . 1.216(4) no
  C16 O6 . 1.346(4) no
  O6 C17 . 1.451(4) no
  C17 H17A . 0.990 no
  C17 H17B . 0.990 no
  C17 C18 . 1.523(4) no
  C18 H18 . 1.000 no
  C18 C19 . 1.514(4) no
  C18 C30 . 1.514(5) no
  C19 C20 . 1.378(5) no
  C19 C24 . 1.409(4) no
  C20 H20 . 0.950 no
  C20 C21 . 1.408(5) no
  C21 H21 . 0.950 no
  C21 C22 . 1.379(5) no
  C22 H22 . 0.950 no
  C22 C23 . 1.384(6) no
  C23 H23 . 0.950 no
  C23 C24 . 1.393(5) no
  C24 C25 . 1.455(5) no
  C25 C26 . 1.391(5) no
  C25 C30 . 1.401(5) no
  C26 H26 . 0.950 no
  C26 C27 . 1.368(6) no
  C27 H27 . 0.950 no
  C27 C28 . 1.384(6) no
  C28 H28 . 0.950 no
  C28 C29 . 1.413(6) no
  C29 H29 . 0.950 no
  C29 C30 . 1.386(5) no
_cod_database_code 2202409