Crystallography Open Database

Information card for entry 4028965

Preview

Coordinates	4028965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N4 O5
Calculated formula	C22 H22 N4 O5
SMILES	O(C(=O)c1ccc(N(=O)=O)cc1)[C@@H]([C@@H]1N(n2c(=O)c3c(nc2CC)cccc3)[C@@H]1C)C.O(C(=O)c1ccc(N(=O)=O)cc1)[C@H]([C@H]1N(n2c(=O)c3c(nc2CC)cccc3)[C@H]1C)C
Title of publication	Diastereoselective Control Through Hydrogen Bonding in the Aziridination of the Chiral Allylic Alcohols by Acetoxyaminoquinazolinone
Authors of publication	Cakici, Murat; Karabuga, Semistan; Kilic, Hamdullah; Ulukanli, Sabri; Şahin, Ertan; Sevin, Fatma
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	24
Pages of publication	9452 - 9459
a	9.277 ± 0.005 Å
b	10.25 ± 0.005 Å
c	11.192 ± 0.005 Å
α	83.586 ± 0.005°
β	88.685 ± 0.005°
γ	76.696 ± 0.005°
Cell volume	1029.2 ± 0.9 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	0.1202
Residual factor for significantly intense reflections	0.0801
Weighted residual factors for significantly intense reflections	0.1834
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
178468 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028965.cif
99161	2014-01-30	cif/ Adding structures of 4028965 via cif-deposit CGI script.	4028965.cif