Crystallography Open Database

Information card for entry 4034802

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Structure parameters

Formula	C27 H24 N2 O2
Calculated formula	C27 H24 N2 O2
SMILES	O1c2n(nc(C)c2[C@@H](C[C@@H](O)C=C1c1ccccc1)c1ccccc1)c1ccccc1.O1c2n(nc(C)c2[C@H](C[C@H](O)C=C1c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	DBU-Promoted [4 + 4] Domino Cycloaddition of Ynones with Benzylidenepyrazolones To Access Eight-Membered Cyclic Ethers.
Authors of publication	Cheng, Cheng; Zhang, Jiayong; Wang, Xue; Miao, Zhiwei
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	10
Pages of publication	5450 - 5457
a	10.0279 ± 0.001 Å
b	10.7137 ± 0.0011 Å
c	12.0696 ± 0.0013 Å
α	114.501 ± 0.011°
β	105.583 ± 0.009°
γ	99.683 ± 0.009°
Cell volume	1077.2 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0657
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	4034802.cif
226322	2019-11-11	cif/ Adding structures of 4034802 via cif-deposit CGI script.	4034802.cif