Crystallography Open Database

Information card for entry 1560704

Preview

Coordinates	1560704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 N2 O5
Calculated formula	C23 H30 N2 O5
SMILES	O(C)c1c2[C@]3([C@H]4N(CC3)C[C@H]([C@H](C4)C(=C\OC)/C(=O)OC)CC)C(=O)Nc2ccc1
Title of publication	Exploring the Chemistry of Alkaloids from Malaysian Mitragyna speciosa (Kratom) and the Role of Oxindoles on Human Opioid Receptors
Authors of publication	Chear, Nelson Jeng-Yeou; León, Francisco; Sharma, Abhisheak; Kanumuri, Siva Rama Raju; Zwolinski, Grant; Abboud, Khalil A.; Singh, Darshan; Restrepo, Luis F.; Patel, Avi; Hiranita, Takato; Ramanathan, Surash; Hampson, Aidan J.; McMahon, Lance R.; McCurdy, Christopher R.
Journal of publication	Journal of Natural Products
Year of publication	2021
a	19.5794 ± 0.0007 Å
b	9.9646 ± 0.0004 Å
c	12.819 ± 0.0004 Å
α	90°
β	113.599 ± 0.001°
γ	90°
Cell volume	2291.84 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
262282 (current)	2021-02-27	cif/ Adding structures of 1560704 via cif-deposit CGI script.	1560704.cif