Crystallography Open Database

Information card for entry 4035318

Preview

Coordinates	4035318.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]3C=C[C@]([C@H]2C(=O)N1c1ccccc1)(C)O3.C1(=O)[C@@H]2[C@@H]3C=C[C@@]([C@@H]2C(=O)N1c1ccccc1)(C)O3
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	12.7547 ± 0.0017 Å
b	11.3387 ± 0.0015 Å
c	16.8 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2429.6 ± 0.5 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
226782 (current)	2019-11-11	cif/ Adding structures of 4035318 via cif-deposit CGI script.	4035318.cif