Crystallography Open Database

Information card for entry 7120849

7120848 << 7120849 >> 7120850

Preview

Coordinates	7120849.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4aR,7aS)-4a-(Prop-2-en-1-yl)-hexahydro-2H-furo[3,4-e][1,3]oxazin-2-one
Formula	C9 H13 N O3
Calculated formula	C9 H13 N O3
SMILES	O=C1NC[C@]2([C@H](O1)COC2)CC=C.O=C1NC[C@@]2([C@@H](O1)COC2)CC=C
Title of publication	Modular synthesis of thirty lead-like scaffolds suitable for CNS drug discovery
Authors of publication	Mayol-Llinàs, Joan; Farnaby, William; Nelson, Adam
Journal of publication	Chemical Communications
Year of publication	2017
a	7.658 ± 0.0001 Å
b	9.5316 ± 0.0001 Å
c	12.1849 ± 0.0002 Å
α	90°
β	94.805 ± 0.001°
γ	90°
Cell volume	886.29 ± 0.02 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
202584 (current)	2017-11-04	cif/ Adding structures of 7120847, 7120848, 7120849 via cif-deposit CGI script.	7120849.cif