Crystallography Open Database

Information card for entry 4133986

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Structure parameters

Formula	C22 H31 Cl N2 O4
Calculated formula	C22 H31 Cl N2 O4
SMILES	[Cl-].O=C(OC)[C@H]1[C@H]2C[C@@H]3[NH+](CCc4c5ccccc5[nH]c34)C[C@H]2CC[C@@H]1O.OC
Title of publication	A Concise, Enantioselective Approach for the Synthesis of Yohimbine Alkaloids.
Authors of publication	Miller, Eric R.; Hovey, M. Todd; Scheidt, Karl A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	8.8504 ± 0.0009 Å
b	15.0485 ± 0.0013 Å
c	15.7936 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2103.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
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	0.0817
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4133986.cif
247122	2020-01-24	cif/ Adding structures of 4133986 via cif-deposit CGI script.	4133986.cif