Crystallography Open Database

Information card for entry 1551812

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Structure parameters

Formula	C20 H20 O5
Calculated formula	C20 H20 O5
SMILES	O1c2cc3C[C@H](O)[C@@](Cc3cc2OC1)(c1c(c2OCOc2cc1)C)C.O1c2cc3C[C@@H](O)[C@](Cc3cc2OC1)(c1c(c2OCOc2cc1)C)C
Title of publication	X-ray Structure Analysis of (dl)-DeN-Corynoline, Derived from Hexahydorobenzo[c]phenanthridine Type Alkaloid Corynoline
Authors of publication	KAMIGAUCHI, Miyoko; IN, Yasuko; ISHIDA, Toshimasa
Journal of publication	X-ray Structure Analysis Online
Year of publication	2009
Journal volume	25
Pages of publication	27
a	13.435 ± 0.003 Å
b	23.358 ± 0.003 Å
c	10.139 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3181.8 ± 1.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.191
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.	1551812.cif
216425	2019-06-20	cif/ Adding structures of 1551812 via cif-deposit CGI script.	1551812.cif