Crystallography Open Database

Information card for entry 1552664

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Structure parameters

Formula	C27 H27 N O3
Calculated formula	C27 H27 N O3
SMILES	O1[C@@]23O[C@@H](C(=O)C=C3[C@H]3[C@@](c4cc5[nH]c6c(c5cc4CC3)cccc6)(CC2)C)C1(C)C
Title of publication	Indole Diterpenoids from an Endophytic Penicillium sp.
Authors of publication	Ariantari, Ni P.; Ancheeva, Elena; Wang, Chenyin; Mándi, Attila; Knedel, Tim-O; Kurtán, Tibor; Chaidir, Chaidir; Müller, Werner E G; Kassack, Matthias U.; Janiak, Christoph; Daletos, Georgios; Proksch, Peter
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	6
Pages of publication	1412 - 1423
a	11.8611 ± 0.0005 Å
b	7.1874 ± 0.0003 Å
c	24.2244 ± 0.001 Å
α	90°
β	94.496 ± 0.001°
γ	90°
Cell volume	2058.79 ± 0.15 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 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	0.0276
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552664.cif
222189	2019-11-04	cif/ Adding structures of 1552664 via cif-deposit CGI script.	1552664.cif