Crystallography Open Database

Information card for entry 1514000

Preview

Coordinates	1514000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 N O
Calculated formula	C26 H31 N O
SMILES	CC(c1ccc(cc1)C1=NO[C@H]2[C@@H]1C=CC2=C1[C@@H]2CC3C[C@H]1CC(C2)C3)(C)C.CC(c1ccc(cc1)C1=NO[C@@H]2[C@H]1C=CC2=C1[C@H]2CC3C[C@@H]1CC(C2)C3)(C)C
Title of publication	Regioselectivity in the 1,3-dipolar cycloaddition of adamantylidenefulvene and its modification by inclusion in cyclodextrins' solutions
Authors of publication	Jean-Ho Chu; Wan-Sheung Li; Ito Chao; Gene-Hsiang Lee; Wen-Sheng Chung
Journal of publication	Tetrahedron
Year of publication	2006
Journal volume	62
Journal issue	31
Pages of publication	7380 - 7389
a	16.5261 ± 0.0013 Å
b	10.5956 ± 0.0009 Å
c	11.9249 ± 0.0009 Å
α	90°
β	92.796 ± 0.002°
γ	90°
Cell volume	2085.6 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2179
Weighted residual factors for all reflections included in the refinement	0.2483
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
176729 (current)	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.	1514000.cif
108028	2014-03-26	cif/ Adding structures of 1514000 via cif-deposit CGI script.	1514000.cif