Crystallography Open Database

Information card for entry 4518772

Preview

Coordinates	4518772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 N5 O6
Calculated formula	C19 H25 N5 O6
Title of publication	The <sup>1</sup>H NMR Spectroscopic Effect of Steric Compression Is Found in [3.3.1]Oxa- and Azabicycles and Their Analogues.
Authors of publication	Zeng, Ziyu; Kociok-Köhn, Gabriele; Woodman, Timothy J.; Rowan, Michael G.; Blagbrough, Ian S.
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	19
Pages of publication	12769 - 12786
a	8.2535 ± 0.0002 Å
b	14.1548 ± 0.0004 Å
c	18.1606 ± 0.0007 Å
α	100.206 ± 0.003°
β	99.075 ± 0.003°
γ	102.165 ± 0.002°
Cell volume	1998.79 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0703
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
265732 (current)	2021-06-03	cif/ Adding structures of 4518772 via cif-deposit CGI script.	4518772.cif