Crystallography Open Database

Information card for entry 1504493

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Structure parameters

Formula	C27 H29 N3 O S
Calculated formula	C27 H29 N3 O S
SMILES	c1(ccccc1)[C@@H](c1ccnc2ccc(cc12)OC)[C@@H]1C[C@@H]2CC[NH+]1C[C@@H]2C=C.[S-]C#N
Title of publication	Stereoselective C9 arylation and vinylation of Cinchona alkaloids.
Authors of publication	Boratyński, Przemysław J; Turowska-Tyrk, Ilona; Skarzewski, Jacek
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	385 - 388
a	9.4513 ± 0.0007 Å
b	10.0331 ± 0.0008 Å
c	24.638 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2336.3 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	5
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	0.0634
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1504493.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.	1504493.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504493.cif
42111	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504493 via cif-deposit CGI script.	1504493.cif