Crystallography Open Database

Information card for entry 2241102

Preview

Coordinates	2241102.cif
Structure factors	2241102.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Phenyl (<i>S</i>)-2-[(<i>S</i>)-(1-{2-[(<i>S</i>)-(1-{[(<i>tert</i>-butoxy)carbonyl]amino}bicyclo[2.2.2]octan-2-yl)formamido]propanamido}bicyclo[2.2.2]octan-2-yl)formamido]-3-phenylpropanoate chloroform monosolvate
Formula	C43 H57 Cl3 N4 O7
Calculated formula	C43 H57 Cl3 N4 O7
SMILES	O(C(C)(C)C)C(=O)NC12CCC(CC1)C[C@@H]2C(=O)N[C@@H](C)C(=O)NC12CCC(CC1)C[C@@H]2C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.C(Cl)(Cl)Cl
Title of publication	Crystal structure of Boc-(<i>S</i>)-ABOC-(<i>S</i>)-Ala-(<i>S</i>)-ABOC-(<i>S</i>)-Phe-OBn chloroform monosolvate
Authors of publication	Wenger, Emmanuel; Moulat, Laure; Legrand, Baptiste; Amblard, Muriel; Calmès, Monique; Didierjean, Claude
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	10
Pages of publication	1193 - 1195
a	9.2194 ± 0.0006 Å
b	10.8908 ± 0.0006 Å
c	11.8698 ± 0.0007 Å
α	63.489 ± 0.002°
β	86.467 ± 0.002°
γ	89.069 ± 0.002°
Cell volume	1064.38 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181912 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11.	2241102.cif 2241102.hkl
158357	2015-09-26	cif/ hkl/ Adding structures of 2241102 via cif-deposit CGI script.	2241102.cif 2241102.hkl