Crystallography Open Database

Information card for entry 4028868

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Structure parameters

Chemical name	(Z)-3-(2-methylpropylidene)isoindolin-1-one
Formula	C12 H13 N O
Calculated formula	C12 H13 N O
SMILES	N1C(=O)c2ccccc2/C1=C/C(C)C
Title of publication	Reductive Coupling of Phthalimides with Ketones and Aldehydes by Low-Valent Titanium: One-Pot Synthesis of Alkylideneisoindolin-1-ones
Authors of publication	Naoki Kise; Yusuke Kawano; Toshihiko Sakurai
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	12453 - 12459
a	10.642 ± 0.005 Å
b	19.168 ± 0.012 Å
c	11.125 ± 0.004 Å
α	90°
β	111.89 ± 0.02°
γ	90°
Cell volume	2105.7 ± 1.8 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.14
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	0.898
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028868.cif
178467	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/88.	4028868.cif
95744	2014-01-28	cif/ Adding structures of 4028868 via cif-deposit CGI script.	4028868.cif