Crystallography Open Database

Information card for entry 1554998

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Structure parameters

Formula	C26 H31 Br N2 O3
Calculated formula	C26 H31 Br N2 O3
SMILES	Brc1ccc(cc1)[C@@]1(C(=C(C(=O)N([C@H]1C(=O)NC(C)(C)C)CCC)C)c1ccccc1)O.Brc1ccc(cc1)[C@]1(C(=C(C(=O)N([C@@H]1C(=O)NC(C)(C)C)CCC)C)c1ccccc1)O
Title of publication	Unexpected Synthesis of 5,6-Dihydropyridin-2(1H)-ones by a Domino Ugi/Aldol/Hydrolysis Reaction Starting from Baylis-Hillman Phosphonium Salts.
Authors of publication	Zeng, Xiao-Hua; Wang, Hong-Mei; Ding, Ming-Wu
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	9
Pages of publication	2234 - 2237
a	9.6121 ± 0.0018 Å
b	11.761 ± 0.002 Å
c	13.648 ± 0.003 Å
α	98.331 ± 0.003°
β	109.571 ± 0.003°
γ	113.637 ± 0.003°
Cell volume	1260.2 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554998.cif
238262	2019-11-24	cif/ Adding structures of 1554998 via cif-deposit CGI script.	1554998.cif