Crystallography Open Database

Information card for entry 1545901

Preview

Structure parameters

Formula	C22 H28 O4
Calculated formula	C22 H28 O4
SMILES	O1[C@]2(CC[C@@](C1=O)(C2(C)C)C)C(=O)Oc1c2[C@@H](Cc2ccc1C(C)C)C
Title of publication	Design, Synthesis, and Evaluation of a Series of Novel Benzocyclobutene Derivatives as General Anesthetics.
Authors of publication	Zhang, Chen; Li, Fangqiong; Yu, Yan; Huang, Anbang; He, Ping; Lei, Ming; Wang, Jianmin; Huang, Longbin; Liu, Zhenhong; Liu, Jianyu; Wei, Yonggang
Journal of publication	Journal of medicinal chemistry
Year of publication	2017
a	6.1077 ± 0.0007 Å
b	15.287 ± 0.002 Å
c	21.901 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2044.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.109
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1654
Weighted residual factors for all reflections included in the refinement	0.201
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545901.cif
195873	2017-04-30	cif/ Adding structures of 1545901 via cif-deposit CGI script.	1545901.cif