Crystallography Open Database

Information card for entry 1511848

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Structure parameters

Formula	C21 H30 O2
Calculated formula	C21 H30 O2
SMILES	C(=O)(O)C[C@@H](c1ccccc1)C(=C)[C@@H]1[C@H](CC)CCCCCC1.C(=O)(O)C[C@H](c1ccccc1)C(=C)[C@H]1[C@@H](CC)CCCCCC1
Title of publication	Nickel-catalyzed ring-opening alkylative coupling of enone with methylenecyclopropane in the presence of triethylborane.
Authors of publication	Ogata, Kenichi; Shimada, Daisuke; Furuya, Shouichi; Fukuzawa, Shin-ichi
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	6
Pages of publication	1182 - 1185
a	7.628 ± 0.004 Å
b	16.031 ± 0.009 Å
c	16.085 ± 0.009 Å
α	105.723 ± 0.009°
β	95.4081 ± 0.001°
γ	96.799 ± 0.008°
Cell volume	1863.5 ± 1.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.123
Residual factor for significantly intense reflections	0.0837
Weighted residual factors for significantly intense reflections	0.175
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511848.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.	1511848.cif
85746	2013-05-07	cif/ Adding structures of 1511848 via cif-deposit CGI script.	1511848.cif