Crystallography Open Database

Information card for entry 4032674

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Structure parameters

Formula	C31 H27 N O2 S
Calculated formula	C31 H27 N O2 S
SMILES	S(=O)(=O)(N1c2ccccc2C(=C/C(C1)=C\c1ccc(cc1)C)c1ccccc1)c1ccc(C)cc1
Title of publication	Palladium-Catalyzed Oxidative Annulation of ortho-Alkenylanilines and Allenes: an Access to Benzo[b]azepines.
Authors of publication	Wu, Lisha; Meng, Yinfeng; Ferguson, Jamie; Wang, Lijie; Zeng, Fanlong
Journal of publication	The Journal of organic chemistry
Year of publication	2017
a	9.747 ± 0.005 Å
b	9.84 ± 0.005 Å
c	26.389 ± 0.014 Å
α	90°
β	98.144 ± 0.01°
γ	90°
Cell volume	2505 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1166
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032674.cif
198982	2017-07-25	cif/ Adding structures of 4032673, 4032674, 4032675 via cif-deposit CGI script.	4032674.cif