Crystallography Open Database

Information card for entry 4035317

Preview

Coordinates	4035317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N O3
Calculated formula	C15 H13 N O3
SMILES	C1(=O)[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@]1(C=C[C@@H]2O1)C
Title of publication	Asymmetric Diels-Alder Reaction Involving Dynamic Enantioselective Crystallization.
Authors of publication	Uemura, Naohiro; Toyoda, Seiya; Ishikawa, Hiroki; Yoshida, Yasushi; Mino, Takashi; Kasashima, Yoshio; Sakamoto, Masami
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	16
Pages of publication	9300 - 9304
a	6.7516 ± 0.0003 Å
b	11.9488 ± 0.0005 Å
c	15.6306 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1260.98 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0464
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226781 (current)	2019-11-11	cif/ Adding structures of 4035317 via cif-deposit CGI script.	4035317.cif