Crystallography Open Database

Information card for entry 1554897

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Coordinates	1554897.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Benzyl 8-azaspiro[bicyclo[3.2.1]octane-(exo)-3,2?-oxirane]-8-carboxylate
Formula	C16 H19 N O3
Calculated formula	C16 H19 N O3
SMILES	[C@@H]12CC3(C[C@@H](CC1)N2C(=O)OCc1ccccc1)CO3
Title of publication	Selective synthesis of N-protected exo-spiro[oxirane-3,2′-tropanes]
Authors of publication	Mandzhulo, Aleksandr; Vashchenko, Iryna; Gerasov, Andrii; Vovk, Mykhaylo; Rusanov, Eduard; Fetyukhin, Volodymyr; Lukin, Oleg; Shivanyuk, Alexander
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	10
Pages of publication	1692
a	7.9218 ± 0.0011 Å
b	6.5193 ± 0.0008 Å
c	13.434 ± 0.0016 Å
α	90°
β	101.58 ± 0.004°
γ	90°
Cell volume	679.67 ± 0.15 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
238187 (current)	2019-11-24	cif/ Adding structures of 1554897 via cif-deposit CGI script.	1554897.cif