Crystallography Open Database

Information card for entry 1504222

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Structure parameters

Formula	C20 H24 O2
Calculated formula	C20 H24 O2
SMILES	C1(/C(=C/c2cc3ccccc3cc2)CC1)(CCCCCO)O
Title of publication	Cascade synthesis of (E)-2-alkylidenecyclobutanols.
Authors of publication	Falck, J. R.; Bandyopadhyay, Anish; Puli, Narender; Kundu, Abhijit; Reddy, L. Manmohan; Barma, Deb K.; He, Anyu; Zhang, Hongming; Kashinath, Dhurke; Baati, Rachid
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4764 - 4766
a	14.0468 ± 0.0008 Å
b	6.6546 ± 0.0004 Å
c	18.8942 ± 0.001 Å
α	90°
β	110.607 ± 0.001°
γ	90°
Cell volume	1653.15 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.136
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
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.	1504222.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.	1504222.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504222.cif
39513	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504222 via cif-deposit CGI script.	1504222.cif