Crystallography Open Database

Information card for entry 7120847

7120846 << 7120847 >> 7120848

Preview

Coordinates	7120847.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tert-Butyl N-{[(4aR,8aR)-octahydropyrano[4,3-b]pyran-4a-yl]methyl}carbamate
Formula	C14 H25 N O4
Calculated formula	C14 H25 N O4
SMILES	O1C[C@@]2([C@@H](OCCC2)CC1)CNC(=O)OC(C)(C)C.O1C[C@]2([C@H](OCCC2)CC1)CNC(=O)OC(C)(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	11.04739 ± 0.00018 Å
b	12.2038 ± 0.0002 Å
c	10.96322 ± 0.00018 Å
α	90°
β	91.7913 ± 0.0016°
γ	90°
Cell volume	1477.34 ± 0.04 Å³
Cell temperature	120.01 ± 0.19 K
Ambient diffraction temperature	120.01 ± 0.19 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	0.0435
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.0918
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	7120847.cif