Crystallography Open Database

Information card for entry 1519998

1519997 << 1519998 >> 1519999

Preview

Coordinates	1519998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 N0 O5
Calculated formula	C20 H30 O5
SMILES	O1[C@@]2([C@H]([C@]([C@@H]3[C@H](OC(=O)C3(C)C)C2)(C)CC(=O)O)CC[C@@]1(C=C)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	7.0685 ± 0.0016 Å
b	15.143 ± 0.003 Å
c	17.388 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1861.2 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0455
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519998.cif
141408	2015-07-09	cif/ Updating files of 1519998, 1519999 Original log message: Adding full bibliography for 1519998--1519999.cif.	1519998.cif
137390	2015-05-27	cif/ Adding structures of 1519998 via cif-deposit CGI script.	1519998.cif