Crystallography Open Database

Information card for entry 7216873

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Structure parameters

Formula	C20 H25 N3 O2
Calculated formula	C20 H25 N3 O2
SMILES	O=c1n(N2[C@@H]3CCCC=C[C@H]23)c(nc2c1cccc2)[C@@H](O)C(C)(C)C
Title of publication	Aziridination of cyclic dienes with enantiopure 3-acetoxyaminoquinazolin-4(3H)-ones
Authors of publication	Atkinson, Robert S.; Meades, Christopher K.
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2001
Journal issue	13
Pages of publication	1518
a	10.242 ± 0.002 Å
b	10.242 ± 0.002 Å
c	17.385 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1823.7 ± 0.6 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0972
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216873.cif
180499	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/68.	7216873.cif
118533	2014-06-30	cif/ Adding structures of 7216872, 7216873 via cif-deposit CGI script.	7216873.cif