Crystallography Open Database

Information card for entry 4513839

Preview

Coordinates	4513839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N O4
Calculated formula	C21 H19 N O4
SMILES	O(C(=O)C(=C=C[C@@]1(O)C(=O)Nc2ccccc12)Cc1ccccc1)CC
Title of publication	Diastereoselective and Enantioselective Alleno-aldol Reaction of Allenoates with Isatins to Synthesis of Carbinol Allenoates Catalyzed by Gold
Authors of publication	Wang, Gang; Liu, Xiaohua; Chen, Yushuang; Yang, Jian; Li, Jun; Lin, Lili; Feng, Xiaoming
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	4
Pages of publication	2482
a	7.32516 ± 0.00019 Å
b	13.4286 ± 0.0003 Å
c	19.6168 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1929.64 ± 0.09 Å³
Cell temperature	119.99 ± 0.1 K
Ambient diffraction temperature	119.99 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1193
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
181409 (current)	2016-04-04	cif/ Updating files of 4513839 Original log message: Adding full bibliography for 4513839.cif.	4513839.cif
178143	2016-03-12	cif/ Adding structures of 4513839 via cif-deposit CGI script.	4513839.cif