Crystallography Open Database

Information card for entry 1504957

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Structure parameters

Formula	C36 H30 N4 O6
Calculated formula	C36 H30 N4 O6
SMILES	O=C(Nc1cccc2c1C(c1c(NC(=O)C)cccc1C2=O)C1c2c(NC(=O)C)cccc2C(=O)c2c1c(NC(=O)C)ccc2)C
Title of publication	Folding-induced selective hydrogenation of helical 9,10-anthraquinone analogues.
Authors of publication	Hu, Hai-Yu; Xiang, Jun-Feng; Cao, Jing; Chen, Chuan-Feng
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	21
Pages of publication	5035 - 5038
a	8.0388 ± 0.0016 Å
b	11.363 ± 0.002 Å
c	16.369 ± 0.003 Å
α	90°
β	94.27 ± 0.03°
γ	90°
Cell volume	1491.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1455
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504957.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504957.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504957.cif
42499	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504957 via cif-deposit CGI script.	1504957.cif