Crystallography Open Database

Information card for entry 4034628

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Structure parameters

Formula	C34 H36 N2 O
Calculated formula	C34 H36 N2 O
SMILES	c1(ccccc1)N1C2(C(C(c3ccccc3)=N1)c1ccccc1)C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C
Title of publication	[3 + 2] Cycloaddition of para-Quinone Methides with Nitrile Imines: Approach to Spiro-pyrazoline-cyclohexadienones.
Authors of publication	Su, Yingpeng; Zhao, Yanan; Chang, Bingbing; Zhao, Xiaolong; Zhang, Rong; Liu, Xuan; Huang, Danfeng; Wang, Ke-Hu; Huo, Congde; Hu, Yulai
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	6719 - 6728
a	14.0004 ± 0.0003 Å
b	11.9503 ± 0.0003 Å
c	17.5757 ± 0.0004 Å
α	90°
β	107.37 ± 0.0009°
γ	90°
Cell volume	2806.47 ± 0.11 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0644
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1693
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	4034628.cif
223105	2019-11-04	cif/ Adding structures of 4034628 via cif-deposit CGI script.	4034628.cif