Crystallography Open Database

Information card for entry 7151007

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Structure parameters

Formula	C24 H24 N2 O4
Calculated formula	C24 H24 N2 O4
SMILES	O=C1N([C@@H](C(=O)[C@@]1(NC(=O)c1ccccc1)CC=C)C(C)C)C(=O)c1ccccc1
Title of publication	Transannular rearrangement of activated 2,5-diketopiperazines: a key route to original scaffolds
Authors of publication	Farran, Daniel; Parrot, Isabelle; Toupet, Loïc; Martinez, Jean; Dewynter, Georges
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2008
Journal volume	6
Journal issue	21
Pages of publication	3989 - 3996
a	10.4911 ± 0.0005 Å
b	12.2289 ± 0.0006 Å
c	16.1319 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2069.64 ± 0.17 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	0.724
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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