Crystallography Open Database

Information card for entry 7155872

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Structure parameters

Formula	C21 H23 N O4
Calculated formula	C21 H23 N O4
SMILES	O(c1ccc(OC)cc1)[C@@H]1[C@@](C(=O)N2CCOCC2)(c2ccccc2)C1.O(c1ccc(OC)cc1)[C@H]1[C@](C(=O)N2CCOCC2)(c2ccccc2)C1
Title of publication	Directed Nucleophilic Addition of Phenoxides to Cyclopropenes
Authors of publication	Yamanushkin, Pavel; Lu Diaz, Michael; Edwards, Andrew Stephen; Aksenov, Nicolai A.; Rubina, Marina; Rubin, Michael
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.4667 ± 0.0005 Å
b	10.5554 ± 0.0006 Å
c	10.6002 ± 0.0006 Å
α	62.334 ± 0.006°
β	83.248 ± 0.005°
γ	79.062 ± 0.005°
Cell volume	920.55 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155872.cif
200771	2017-09-12	cif/ Adding structures of 7155871, 7155872 via cif-deposit CGI script.	7155872.cif