Crystallography Open Database

Information card for entry 1504951

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Structure parameters

Formula	C18 H26 O3
Calculated formula	C18 H26 O3
SMILES	OC([C@]1([C@@H](C1)c1ccccc1)C(=O)OC)(C(C)C)C(C)C.OC([C@@]1([C@H](C1)c1ccccc1)C(=O)OC)(C(C)C)C(C)C
Title of publication	SmI2-promoted Reformatsky-type reaction and acylation of alkyl 1-chlorocyclopropanecarboxylates.
Authors of publication	Nagano, Takao; Motoyoshiya, Jiro; Kakehi, Akikazu; Nishii, Yoshinori
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	23
Pages of publication	5453 - 5456
a	8.10238 ± 0.00015 Å
b	12.8053 ± 0.0002 Å
c	15.8078 ± 0.0007 Å
α	90°
β	94.0063 ± 0.0008°
γ	90°
Cell volume	1636.11 ± 0.08 Å³
Cell temperature	93.1 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1504951.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.	1504951.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504951.cif
42493	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504951 via cif-deposit CGI script.	1504951.cif