Crystallography Open Database

Information card for entry 7218515

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Structure parameters

Formula	C26 H27 N O2
Calculated formula	C26 H27 N O2
SMILES	O=C(O[C@H]1[C@H]2c3ccccc3[C@@H](C1)C2)[C@H]1N([C@@H]2C=C[C@H]1C2)[C@H](C)c1ccccc1
Title of publication	Endo-benzonorbornen-2-ol as an efficient non-natural chiral auxiliary in the asymmetric aza-Diels–Alder reactions between cyclopentadiene and (1-phenylethyl)iminoacetates
Authors of publication	Sousa, Carlos Alberto; Maestro, Miguel Ángel; Garcia-Mera, Xerardo; Rodriguez-Borges, José Enrique
Journal of publication	RSC Adv.
Year of publication	2014
a	5.856 ± 0.0004 Å
b	15.3344 ± 0.0011 Å
c	22.623 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2031.5 ± 0.2 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	4
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	0.0732
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218515.cif
180516	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218515.cif
125493	2014-10-17	cif/ Adding structures of 7218515 via cif-deposit CGI script.	7218515.cif