Crystallography Open Database

Information card for entry 1520300

1520299 << 1520300 >> 1520301

Preview

Coordinates	1520300.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H46 N4 O2
Calculated formula	C36 H46 N4 O2
SMILES	O1C2=Cc3[nH]c(C=c4nc(C=c5[nH]c(=CC(=N2)C(C1=O)(CC)CC)c(c5CC)CC)c(c4CC)CC)c(c3CC)CC
Title of publication	Octaethyl-1,3-oxazinochlorin: A β-Octaethylchlorin Analogue Made by Pyrrole Expansion.
Authors of publication	Meehan, Eileen; Li, Ruoshi; Zeller, Matthias; Brückner, Christian
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2210 - 2213
a	7.1052 ± 0.0003 Å
b	14.1156 ± 0.0006 Å
c	16.3735 ± 0.0008 Å
α	105.153 ± 0.002°
β	91.858 ± 0.003°
γ	102.309 ± 0.002°
Cell volume	1541.85 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0721
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1555
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
138027 (current)	2015-06-05	cif/ Adding structures of 1520300 via cif-deposit CGI script.	1520300.cif