Crystallography Open Database

Information card for entry 1506283

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Structure parameters

Formula	C30 H20 N3 O3
Calculated formula	C23 H22 N4 O5
SMILES	O[C@]12[C@@H]3N(c4c1cccc4)C(=O)[C@H](C)N3C(=O)[C@@H](C2)n1c(=O)c2ccccc2nc1.OC
Title of publication	Chaetominine, a cytotoxic alkaloid produced by endophytic Chaetomium sp. IFB-E015.
Authors of publication	Jiao, Rui H.; Xu, Shu; Liu, Jun Y.; Ge, Hui M.; Ding, Hui; Xu, Chen; Zhu, Hai L.; Tan, Ren X.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	25
Pages of publication	5709 - 5712
a	8.463 ± 0.0017 Å
b	9.365 ± 0.0019 Å
c	26.305 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2084.8 ± 0.7 Å³
Cell temperature	293 ± 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	0.1707
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.2805
Weighted residual factors for all reflections included in the refinement	0.3484
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506283.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506283.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506283.cif
48151	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506283 via cif-deposit CGI script.	1506283.cif