Crystallography Open Database

Information card for entry 1519999

1519998 << 1519999 >> 1520000

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Structure parameters

Formula	C20 H28 O5
Calculated formula	C20 H28 O5
SMILES	O=C1O[C@@H]2[C@H]([C@@]3(C)[C@@H]4[C@](O[C@](C=C)(C)C[C@@H]4OC(=O)C3)(C2)C)C1(C)C
Title of publication	Epimeric Excolides from the Stems of Excoecaria agallocha and Structural Revision of Rhizophorin A.
Authors of publication	Annam, S Ch V Appa Rao; Ankireddy, Madhu; Sura, Madhu Babu; Ponnapalli, Mangala Gowri; Sarma, Akella V. S.; S, Jeelani Basha
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2840 - 2843
a	9.4777 ± 0.0006 Å
b	7.3392 ± 0.0003 Å
c	13.4089 ± 0.0006 Å
α	90°
β	91.432 ± 0.005°
γ	90°
Cell volume	932.41 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519999.cif
141408	2015-07-09	cif/ Updating files of 1519998, 1519999 Original log message: Adding full bibliography for 1519998--1519999.cif.	1519999.cif
137391	2015-05-27	cif/ Adding structures of 1519999 via cif-deposit CGI script.	1519999.cif