Crystallography Open Database

Information card for entry 4124295

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Structure parameters

Formula	C21 H32 Cl N O2
Calculated formula	C21 H32 Cl N O2
SMILES	[Cl-].O=C1O[C@H](C=C1[C@@H]1C(=CC[C@@H]2CCCC[C@@H]12)[C@H]1[NH2+][C@@H](C)CCC1)C
Title of publication	Total Synthesis of the Galbulimima Alkaloids Himandravine and GB17 Using Biomimetic Diels-Alder Reactions of Double Diene Precursors.
Authors of publication	Larson, Reed T.; Pemberton, Ryan P.; Franke, Jenna M.; Tantillo, Dean J.; Thomson, Regan J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	34
Pages of publication	11197 - 11204
a	22.3539 ± 0.0006 Å
b	22.3539 ± 0.0006 Å
c	7.4198 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	3210.92 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	5
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
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.	4124295.cif
154649	2015-09-06	cif/ Updating files of 4124293, 4124294, 4124295 Original log message: Adding full bibliography for 4124293--4124295.cif.	4124295.cif
153650	2015-08-26	cif/ Adding structures of 4124295 via cif-deposit CGI script.	4124295.cif