Crystallography Open Database

Information card for entry 1547492

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Structure parameters

Formula	C25 H29 N O5
Calculated formula	C25 H29 N O5
SMILES	O=C1N[C@@H](c2c1c(O)ccc2CC=C(C)C)c1cc(cc2OC[C@H](Oc12)C(O)(C)C)C.O=C1N[C@H](c2c1c(O)ccc2CC=C(C)C)c1cc(cc2OC[C@H](Oc12)C(O)(C)C)C
Title of publication	Diaporisoindoles A-C: Three Isoprenylisoindole Alkaloid Derivatives from the Mangrove Endophytic Fungus Diaporthe sp. SYSU-HQ3.
Authors of publication	Cui, Hui; Lin, Yun; Luo, Mingchu; Lu, Yongjun; Huang, Xishan; She, Zhigang
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	20
Pages of publication	5621 - 5624
a	19.7299 ± 0.0001 Å
b	19.7299 ± 0.0001 Å
c	30.7413 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	10363.4 ± 0.1 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547492.cif
202827	2017-11-07	cif/ Updating files of 1547492 Original log message: Adding full bibliography for 1547492.cif.	1547492.cif
201534	2017-09-30	cif/ Adding structures of 1547492 via cif-deposit CGI script.	1547492.cif