Crystallography Open Database

Information card for entry 1547063

Preview

Coordinates	1547063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H25 N3 O4
Calculated formula	C32 H25 N3 O4
SMILES	O[C@@H]1[C@@]2(C(=C[C@@H](C1)c1ccc(N(=O)=O)cc1)c1ccccc1)C(=O)N(N=C2c1ccccc1)c1ccccc1
Title of publication	Organocatalytic Enantioselective Vinylogous Michael-Aldol Cascade for the Synthesis of Spirocyclic Compounds.
Authors of publication	Mondal, Santigopal; Mukherjee, Subrata; Yetra, Santhivardhana Reddy; Gonnade, Rajesh G.; Biju, Akkattu T.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4367 - 4370
a	9.9278 ± 0.0008 Å
b	13.8213 ± 0.0012 Å
c	19.0453 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	2613.3 ± 0.4 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	0.0339
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
200573 (current)	2017-09-12	cif/ Adding structures of 1547063 via cif-deposit CGI script.	1547063.cif