Crystallography Open Database

Information card for entry 1508964

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Structure parameters

Formula	C25 H24 O4
Calculated formula	C25 H24 O4
SMILES	O=C1[C@@]2(Cc3ccccc13)[C@@H](CC=C(c1ccccc1)[C@@H]2CC=O)C(=O)OCC
Title of publication	Aminocatalytic Asymmetric exo-Diels-Alder Reaction with Methiodide Salts of Mannich Bases and 2,4-Dienals to Construct Chiral Spirocycles.
Authors of publication	Zhang, Shan-Jun; Zhang, Jun; Zhou, Qing-Qing; Dong, Lin; Chen, Ying-Chun
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	968 - 971
a	8.4742 ± 0.0001 Å
b	11.5299 ± 0.0002 Å
c	10.6213 ± 0.0001 Å
α	90°
β	103.223 ± 0.001°
γ	90°
Cell volume	1010.26 ± 0.02 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1508964.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.	1508964.cif
75520	2013-03-10	cif/ Adding structures of 1508964 via cif-deposit CGI script.	1508964.cif