Crystallography Open Database

Information card for entry 1555026

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Structure parameters

Formula	C22 H21 N O3
Calculated formula	C22 H21 N O3
SMILES	O=C1[C@H]([C@@H]([C@@H]2C(=NOC2=O)c2ccccc2)c2ccccc2)CCCC1.O=C1[C@@H]([C@H]([C@H]2C(=NOC2=O)c2ccccc2)c2ccccc2)CCCC1
Title of publication	Michael Addition of Soft Carbon Nucleophiles to Alkylidene Isoxazol-5-ones: A Divergent Entry to β-Branched Carbonyl Compounds.
Authors of publication	Capreti, Naylil M. R.; Jurberg, Igor D.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	10
Pages of publication	2490 - 2493
a	9.724 ± 0.004 Å
b	10.178 ± 0.004 Å
c	10.676 ± 0.004 Å
α	62.165 ± 0.007°
β	79.328 ± 0.007°
γ	69.089 ± 0.007°
Cell volume	872.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	1555026.cif
238277	2019-11-24	cif/ Adding structures of 1555026 via cif-deposit CGI script.	1555026.cif