Crystallography Open Database

Information card for entry 4028090

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Structure parameters

Formula	C47 H40 N4 O4
Calculated formula	C47 H40 N4 O4
SMILES	C12=C(c3ccc(C(=C4N=C(C(=c5ccc(=C(C(=N2)O[C@]1(C(C)C)OC)c1ccccc1)[nH]5)c1ccccc1)[C@@H](O4)OC)c1ccccc1)[nH]3)c1ccccc1
Title of publication	Oxazolochlorins. 9.meso-Tetraphenyl-2-oxabacteriochlorins and meso-Tetraphenyl-2,12/13-dioxabacteriochlorins(1)
Authors of publication	Junichi Ogikubo; Eileen Meehan; James T. Engle; Christopher J. Ziegler; Christian Brückner
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2840 - 2852
a	9.4468 ± 0.0002 Å
b	13.2846 ± 0.0003 Å
c	30.4999 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3827.64 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0876
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2144
Weighted residual factors for all reflections included in the refinement	0.2213
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028090.cif
178459	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 4/02/80.	4028090.cif
94141	2014-01-21	cif/ Adding structures of 4028090 via cif-deposit CGI script.	4028090.cif