Crystallography Open Database

Information card for entry 1511847

Preview

Structure parameters

Formula	C27 H29 N5 O5
Calculated formula	C27 H29 N5 O5
SMILES	O=C1N2[C@@H](N[C@H]1C(C)C)[C@]1(O[C@]3(NC(=O)[C@H](n4c(=O)c5ccccc5nc34)C1)C)c1ccccc21.OC
Title of publication	Structure and Absolute Configuration of Fumiquinazoline L, an Alkaloid from a Gorgonian-DerivedScopulariopsissp. Fungus
Authors of publication	Shao, Chang-Lun; Xu, Ru-Fang; Wei, Mei-Yan; She, Zhi-Gang; Wang, Chang-Yun
Journal of publication	Journal of Natural Products
Year of publication	2013
Journal volume	76
Journal issue	4
Pages of publication	779
a	11.3275 ± 0.0002 Å
b	7.8127 ± 0.0001 Å
c	13.6034 ± 0.0002 Å
α	90°
β	90.954 ± 0.001°
γ	90°
Cell volume	1203.71 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.0751
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1511847.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.	1511847.cif
85745	2013-05-07	cif/ Adding structures of 1511847 via cif-deposit CGI script.	1511847.cif