Crystallography Open Database

Information card for entry 1506868

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Structure parameters

Formula	C37 H62 O8
Calculated formula	C37 H62 O8
SMILES	O=C1CC[C@@H]2C(=CC[C@@H]3[C@]2(CC[C@]2([C@]3(CC[C@@H]2[C@H](C)[C@H](OC(=O)C)C[C@@H](OC(=O)C)C(O)(C)C)C)CO)C)C1(C)C.OC(C)C
Title of publication	Cucurbitane triterpenoids from Leucopaxillus gentianeus.
Authors of publication	Clericuzio, Marco; Mella, Mariella; Vita-Finzi, Paola; Zema, Michele; Vidari, Giovanni
Journal of publication	Journal of natural products
Year of publication	2004
Journal volume	67
Journal issue	11
Pages of publication	1823 - 1828
a	15.189 ± 0.005 Å
b	7.53 ± 0.003 Å
c	15.593 ± 0.005 Å
α	90°
β	95.72 ± 0.03°
γ	90°
Cell volume	1774.5 ± 1.1 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	0.218
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	1506868.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.	1506868.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506868.cif
51506	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506868 via cif-deposit CGI script.	1506868.cif