Crystallography Open Database

Information card for entry 1506258

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Structure parameters

Common name	xylogranatin A
Formula	C38 H50 O14
Calculated formula	C38 H50 O14
SMILES	O1C2=C([C@H](C([C@H](OC(=O)/C(=C/C)C)[C@@H]2[C@@H](OC(=O)C)[C@@]2(O)[C@@]1(O)CC[C@@]1(C2=CC(=O)O[C@H]1c1cocc1)C)(C)C)CC(=O)OC)C.O=C(OCC)C
Title of publication	Xylogranatins A-D: novel tetranortriterpenoids with an unusual 9,10-seco scaffold from marine mangrove Xylocarpus granatum.
Authors of publication	Yin, Sheng; Fan, Cheng-Qi; Wang, Xiao-Ning; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	21
Pages of publication	4935 - 4938
a	23.446 ± 0.016 Å
b	23.446 ± 0.016 Å
c	14.036 ± 0.014 Å
α	90°
β	90°
γ	120°
Cell volume	6682 ± 9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.119
Residual factor for significantly intense reflections	0.0806
Weighted residual factors for significantly intense reflections	0.2035
Weighted residual factors for all reflections included in the refinement	0.2233
Goodness-of-fit parameter for all reflections included in the refinement	0.958
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.	1506258.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.	1506258.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506258.cif
48131	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506258 via cif-deposit CGI script.	1506258.cif