Crystallography Open Database

Information card for entry 1508274

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Structure parameters

Formula	C59 H70 O18
Calculated formula	C59 H70 O18
SMILES	C1(=O)[C@@H]2[C@H]([C@@]3([C@H](CC(=O)OC3)[C@]1([C@@H]1C(=C2)[C@H]2[C@@](CC1)([C@H](c1cocc1)OC(=O)C2)C)C)C)OC(=O)C.O.O=C(C)C
Title of publication	Moluccensins R-Y, Limonoids from the Seeds of a Mangrove, Xylocarpus moluccensis.
Authors of publication	Li, Jun; Li, Min-Yi; Feng, Gang; Zhang, Jing; Karonen, Maarit; Sinkkonen, Jari; Satyanandamurty, Tirumani; Wu, Jun
Journal of publication	Journal of natural products
Year of publication	2012
Journal volume	75
Journal issue	7
Pages of publication	1277 - 1283
a	11.2839 ± 0.0002 Å
b	10.5826 ± 0.0002 Å
c	22.4195 ± 0.0004 Å
α	90°
β	95.031 ± 0.002°
γ	90°
Cell volume	2666.87 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0421
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1508274.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.	1508274.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508274.cif
66262	2012-09-09	cif/ Adding structures of 1508274 via cif-deposit CGI script.	1508274.cif