Crystallography Open Database

Information card for entry 4512058

4512057 << 4512058 >> 4512059

Preview

Coordinates	4512058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H54 O2
Calculated formula	C35 H54 O2
SMILES	O([C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C)Cc1ccc(OC)cc1
Title of publication	Selective Catalytic Synthesis of Unsymmetrical Ethers from the Dehydrative Etherification of Two Different Alcohols
Authors of publication	Kim, Junghwa; Lee, Dong-Hwan; Kalutharage, Nishantha; Yi, Chae S.
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	11
Pages of publication	3881
a	12.0622 ± 0.0003 Å
b	9.18339 ± 0.00018 Å
c	13.6306 ± 0.0003 Å
α	90°
β	94.3 ± 0.002°
γ	90°
Cell volume	1505.64 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0549
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1222
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179667 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/20.	4512058.cif
126814	2014-11-11	cif/ Updating files of 4512057, 4512058 Original log message: Adding full bibliography for 4512057--4512058.cif.	4512058.cif
124475	2014-10-02	cif/ Adding structures of 4512058 via cif-deposit CGI script.	4512058.cif