Crystallography Open Database

Information card for entry 4126777

Preview

Coordinates	4126777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O3
Calculated formula	C16 H19 N O3
SMILES	O=C1N(CC#C)[C@H]2CCC(=C3[C@]2([C@H]1CCCC3=O)C)O.O=C1CCC[C@H]2[C@]3(C1=C(O)CC[C@H]3N(C2=O)CC#C)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	31.6613 ± 0.0003 Å
b	8.174 ± 0.0001 Å
c	22.2379 ± 0.0002 Å
α	90°
β	107.475 ± 0.0005°
γ	90°
Cell volume	5489.54 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for all reflections	0.0997
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.0146
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4126777.cif
203729	2017-11-29	cif/ Adding structures of 4126777 via cif-deposit CGI script.	4126777.cif