Crystallography Open Database

Information card for entry 2021839

2021838 << 2021839 >> 2021840

Preview

Structure parameters

Common name	Spiro[fench-2,2'-(2,3-dihydro-1<i>H</i>-quinazolin-4-one)]
Chemical name	(1<i>R</i>,2<i>S</i>,4<i>S</i>)-1,3,3-Trimethyl-1'<i>H</i>-spiro[bicyclo[2.2.1]heptane-2,2'-quinazolin]-4'(3'<i>H</i>)-one
Formula	C17 H22 N2 O
Calculated formula	C17 H22 N2 O
SMILES	O=C1N[C@]2([C@@]3(CC[C@H](C2(C)C)C3)C)Nc2c1cccc2
Title of publication	The first example of the stereoselective synthesis and crystal structure of a spirobicycloquinazolinone based on (‒)-fenchone and anthranilamide
Authors of publication	Chernyshov, Vladimir V.; Gatilov, Yuri V.; Yarovaya, Olga I.; Koskin, Igor P.; Yarovoy, Spartak S.; Brylev, Konstantin A.; Salakhutdinov, Nariman F.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	12
a	11.887 ± 0.0005 Å
b	12.2535 ± 0.0005 Å
c	27.7511 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4042.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0845
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1777
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
243776 (current)	2019-11-27	cif/ hkl/ Adding structures of 2021839 via cif-deposit CGI script.	2021839.cif 2021839.hkl