Crystallography Open Database

Information card for entry 1503855

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Structure parameters

Formula	C25 H29 N O5
Calculated formula	C25 H29 N O5
SMILES	O(c1cc2c(cc1OC)CC1Cc3c(cc(OC)c(OC)c3)CC(C2)C1=O)C.N#CC
Title of publication	Molecular actuator: redox-controlled clam-like motion in a bichromophoric electron donor.
Authors of publication	Chebny, Vincent J.; Shukla, Ruchi; Lindeman, Sergey V.; Rathore, Rajendra
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1939 - 1942
a	12.3843 ± 0.0009 Å
b	25.9281 ± 0.0019 Å
c	6.9484 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2231.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0506
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1503855.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.	1503855.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503855.cif
39144	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503855 via cif-deposit CGI script.	1503855.cif