Crystallography Open Database

Information card for entry 4027346

Preview

Coordinates	4027346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H30 N4 O
Calculated formula	C42.998 H29.996 N4 O0.998
Title of publication	meso-Arylporpholactones and their Reduction Products
Authors of publication	Christian Brückner; Junichi Ogikubo; Jason R. McCarthy; Joshua Akhigbe; Michael A. Hyland; Pedro Daddario; Jill L. Worlinsky; Matthias Zeller; James T. Engle; Christopher J. Ziegler; Matthew J. Ranaghan; Megan N. Sandberg; Robert R. Birge
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6480 - 6494
a	6.3538 ± 0.0016 Å
b	10.375 ± 0.003 Å
c	12.253 ± 0.003 Å
α	94.819 ± 0.004°
β	99.495 ± 0.004°
γ	101.047 ± 0.004°
Cell volume	776.3 ± 0.4 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	0.0593
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027346.cif
81428	2013-04-15	cif/ Adding structures of 4027346 via cif-deposit CGI script.	4027346.cif