Crystallography Open Database

Information card for entry 4102391

Preview

Coordinates	4102391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Br N O4
Calculated formula	C16 H18 Br N O4
SMILES	Brc1ccc(cc1)C1=NC(=O)[C@@](O1)(C)[C@@H](OC(=O)C)C(C)C
Title of publication	Direct Asymmetric Aldol Reaction of 5H-Oxazol-4-ones with Aldehydes Catalyzed by Chiral Guanidines
Authors of publication	Tomonori Misaki; Gouta Takimoto; Takashi Sugimura
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	6286 - 6287
a	7.4681 ± 0.0017 Å
b	12.7255 ± 0.0016 Å
c	17.4475 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1658.1 ± 0.5 Å³
Cell temperature	292.1 K
Ambient diffraction temperature	292.1 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.16
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4102391.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102391.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102391.cif
25256	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102391 via cif-deposit CGI script.	4102391.cif