Crystallography Open Database

Information card for entry 1503471

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Structure parameters

Formula	C18 H18 O4
Calculated formula	C18 H18 O4
SMILES	C1(=O)CCc2ccc(cc2)Oc2c(ccc(c2)CCCO1)O
Title of publication	Unusual Isomeric Corniculatolides from Mangrove, Aegiceras corniculatum.
Authors of publication	Ponnapalli, M. Gowri; Annam, S Ch V A Rao; Ravirala, Saidulu; Sukki, Sushma; Ankireddy, Madhu; Tuniki, V. Raju
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	2
Pages of publication	275 - 279
a	8.3669 ± 0.0006 Å
b	17.2652 ± 0.0012 Å
c	20.0508 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2896.5 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	1503471.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.	1503471.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503471.cif
37853	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503471 via cif-deposit CGI script.	1503471.cif