Crystallography Open Database

Information card for entry 1505976

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Structure parameters

Formula	C25 H32 Cl2 N2 O5
Calculated formula	C25 H32 Cl2 N2 O5
SMILES	Cl[C@@H]1CC2=C(OC1(C)C)[C@@](O)(c1c(c(nnc1)C(=O)C)C2=O)C[C@@H]1[C@@](O)(CC[C@H](Cl)C1(C)C)C
Title of publication	Azamerone, a terpenoid phthalazinone from a marine-derived bacterium related to the genus Streptomyces (Actinomycetales).
Authors of publication	Cho, Ji Young; Kwon, Hak Cheol; Williams, Philip G.; Jensen, Paul R.; Fenical, William
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2471 - 2474
a	11.487 ± 0.004 Å
b	11.553 Å
c	20.483 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2718.3 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0703
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1505976.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.	1505976.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505976.cif
47898	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505976 via cif-deposit CGI script.	1505976.cif