Crystallography Open Database

Information card for entry 1503235

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Structure parameters

Formula	C18 H26 Cl N O3
Calculated formula	C18 H26 Cl N O3
SMILES	Cl[C@H]1[C@H](O)C[C@@H](C(=O)[O-])[C@H]2[C@H]1CCC2.[NH3+][C@@H](c1ccccc1)C
Title of publication	Chiral ruthenium Lewis acid catalyzed intramolecular Diels-Alder reactions.
Authors of publication	Thamapipol, Sirinporn; Bernardinelli, Gérald; Besnard, Céline; Kündig, E Peter
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5604 - 5607
a	5.616 ± 0.005 Å
b	11.22 ± 0.003 Å
c	27.785 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1750.8 ± 1.7 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0351
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for all reflections	0.0789
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	0.9952
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
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.	1503235.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503235.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503235.cif
37115	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503235 via cif-deposit CGI script.	1503235.cif