Crystallography Open Database

Information card for entry 4023310

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Structure parameters

Formula	C16 H13 N O6
Calculated formula	C16 H13 N O6
SMILES	O=C(N1C(=O)CCC1)c1oc(=O)c2c(c1C(=O)OC)cccc2
Title of publication	A Domino N-Amidoacylation/Aldol-Type Condensation Approach to the Synthesis of the Topo-I Inhibitor Rosettacin and Derivatives
Authors of publication	Frédéric Pin; Sébastien Comesse; Morgane Sanselme; Adam Daïch
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	1975 - 1978
a	7.088 ± 0.003 Å
b	8.522 ± 0.003 Å
c	13.121 ± 0.005 Å
α	108.498 ± 0.005°
β	94.257 ± 0.006°
γ	102.719 ± 0.006°
Cell volume	724.2 ± 0.5 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1202
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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