Crystallography Open Database

Information card for entry 2003102

2003101 << 2003102 >> 2003103

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Coordinates	2003102.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	L-Isoleucine:D-Methionine
Formula	C11 H24 N2 O4 S
Calculated formula	C11 H24 N2 O4 S
SMILES	O=C([O-])[C@@H]([NH3+])[C@@H](C)CC.S(CC[C@@H]([NH3+])C(=O)[O-])C
Title of publication	Molecular aggregation in crystalline 1:1 complexes of hydrophobic <small>D</small>- and <small>L</small>-amino acids. I. The <small>L</small>-isoleucine series
Authors of publication	Dalhus, Bjørn; Görbitz, Carl Henrik
Journal of publication	Acta Crystallographica Section B
Year of publication	1999
Journal volume	55
Journal issue	3
Pages of publication	424 - 431
a	31.7681 ± 0.0003 Å
b	4.717 ± 0.0001 Å
c	10.0043 ± 0.0001 Å
α	90°
β	105.914 ± 0.001°
γ	90°
Cell volume	1441.69 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0606
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for all reflections	0.1028
Weighted residual factors for significantly intense reflections	0.0931
Goodness-of-fit parameter for all reflections	1.075
Goodness-of-fit parameter for significantly intense reflections	1.088
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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