Crystallography Open Database

Information card for entry 4126778

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Structure parameters

Formula	C16 H19 N O2
Calculated formula	C16 H19 N O2
SMILES	O=C1C2=CCCC[C@@H]3[C@@]2(C)[C@@H](N(C3=O)CC#C)CC1.O=C1N([C@@H]2CCC(=O)C3=CCCC[C@H]1[C@]23C)CC#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	30.6579 ± 0.0004 Å
b	8.2851 ± 0.0001 Å
c	21.8388 ± 0.0003 Å
α	90°
β	104.907 ± 0.0005°
γ	90°
Cell volume	5360.44 ± 0.12 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	0.054
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for all reflections	0.1038
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.1038
Goodness-of-fit parameter for all reflections included in the refinement	1.0093
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
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.	4126778.cif
258458	2020-10-19	cif/4 Fixing Z values and formulae	4126778.cif
203730	2017-11-29	cif/ Adding structures of 4126778 via cif-deposit CGI script.	4126778.cif