Crystallography Open Database

Information card for entry 7120848

7120847 << 7120848 >> 7120849

Preview

Coordinates	7120848.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4aR,9bS)-8-Methoxy-4a-(prop-2-en-1-yl)-2H,3H,4H,4aH,5H,9bH-indeno[2,1-e][1,3] oxazin-2-one
Formula	C15 H17 N O3
Calculated formula	C15 H17 N O3
SMILES	O(c1cc2[C@@H]3OC(=O)NC[C@]3(Cc2cc1)CC=C)C.O(c1cc2[C@H]3OC(=O)NC[C@@]3(Cc2cc1)CC=C)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	6.7483 ± 0.0005 Å
b	9.9314 ± 0.0007 Å
c	11.0967 ± 0.0008 Å
α	63.764 ± 0.007°
β	79.148 ± 0.006°
γ	74.8 ± 0.006°
Cell volume	641.5 ± 0.09 Å³
Cell temperature	119.97 ± 0.16 K
Ambient diffraction temperature	119.97 ± 0.16 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	0.045
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	7120848.cif