Crystallography Open Database

Information card for entry 1542654

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Structure parameters

Formula	C17 H15 N O4
Calculated formula	C17 H15 N O4
SMILES	c1(ccc2ccccc2c1)[C@@H](CN(=O)=O)[C@@]1(OC(=O)C=C1)C
Title of publication	Anti-Selective Asymmetric Nitro-Michael Reaction of Furanones: Diastereocontrol by Catalyst.
Authors of publication	Sekikawa, Tohru; Kitaguchi, Takayuki; Kitaura, Hayato; Minami, Tatsuya; Hatanaka, Yasuo
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	646 - 649
a	5.9263 ± 0.0002 Å
b	14.358 ± 0.0004 Å
c	17.7263 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1508.33 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0549
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1198
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542654.cif
177303	2016-03-04	cif/ Adding structures of 1542654 via cif-deposit CGI script.	1542654.cif