Crystallography Open Database

Information card for entry 4126776

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Structure parameters

Formula	C19 H23 N O3
Calculated formula	C19 H23 N O3
SMILES	O=C1N2[C@@H]3C[C@@H](C(=O)[C@H]4[C@@]3([C@@H]1CCC1=C4C(=O)CC1)C)[C@@H](C2)C
Title of publication	Total Synthesis of (-)-Himalensine A.
Authors of publication	Shi, Heyao; Michaelides, Iacovos N.; Darses, Benjamin; Jakubec, Pavol; Nguyen, Quynh Nhu N.; Paton, Robert S.; Dixon, Darren J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	11.3931 ± 0.0002 Å
b	11.4712 ± 0.0002 Å
c	11.9193 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1557.76 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for all reflections	0.1011
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	0.9677
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126776.cif
203728	2017-11-29	cif/ Adding structures of 4126776 via cif-deposit CGI script.	4126776.cif