Crystallography Open Database

Information card for entry 1545902

Preview

Structure parameters

Formula	C23 H27 N O4
Calculated formula	C23 H27 N O4
SMILES	O1[C@]2(CC[C@@](C1=O)(C2(C)C)C)C(=O)Oc1c2[C@](Cc2ccc1C(C)C)(C)C#N
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	10.0156 ± 0.0008 Å
b	6.613 ± 0.0005 Å
c	15.9543 ± 0.0011 Å
α	90°
β	91.121 ± 0.007°
γ	90°
Cell volume	1056.5 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1545902.cif
195874	2017-04-30	cif/ Adding structures of 1545902 via cif-deposit CGI script.	1545902.cif