Crystallography Open Database

Information card for entry 1513951

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Structure parameters

Formula	C45 H31 N O2
Calculated formula	C45 H31 N O2
SMILES	CCC(N1C(=O)c2c(C1=O)c1c3ccccc3c3c(c1c1c2c2ccccc2c2c1c1ccccc1cc2)c1ccccc1cc3)CC
Title of publication	Helicenes from diarylmaleimides.
Authors of publication	Bock, Harald; Subervie, Daniel; Mathey, Pierre; Pradhan, Anirban; Sarkar, Parantap; Dechambenoit, Pierre; Hillard, Elizabeth A.; Durola, Fabien
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1546 - 1549
a	16.1601 ± 0.0008 Å
b	8.647 ± 0.0004 Å
c	22.3451 ± 0.0011 Å
α	90°
β	94.538 ± 0.002°
γ	90°
Cell volume	3112.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513951.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.	1513951.cif
107913	2014-03-23	cif/ Adding structures of 1513951 via cif-deposit CGI script.	1513951.cif