Crystallography Open Database

Information card for entry 7120814

7120813 << 7120814 >> 7120815

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Structure parameters

Formula	C33 H33 N
Calculated formula	C33 H33 N
SMILES	N1c2cc3C(c4ccccc4)(c4ccccc4)c4c(c3cc2C(CCC1(C)C)(C)C)cccc4
Title of publication	Novel and Facile Synthesis of 1-Benzazepines via Copper-Catalyzed Oxidative C(sp3)-H/C(sp2)-H Cross-Coupling
Authors of publication	Wang, Rui; Jin, Ruoxing; Qin, Zi-Yang; Bian, Kang-Jie; Wang, Xi-Sheng
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.9337 ± 0.0002 Å
b	10.943 ± 0.0004 Å
c	13.0698 ± 0.0004 Å
α	92.791 ± 0.003°
β	97.221 ± 0.002°
γ	94.987 ± 0.002°
Cell volume	1260.49 ± 0.07 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120814.cif
202286	2017-10-25	cif/ Adding structures of 7120814 via cif-deposit CGI script.	7120814.cif