Crystallography Open Database

Information card for entry 7226523

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Structure parameters

Formula	C27 H23 Cl O5
Calculated formula	C27 H23 Cl O5
SMILES	Clc1c2c(cc(OC)cc2)c2c(c3c(c4cc(OC)c(OC)cc24)cc(OC)c(OC)c3)c1
Title of publication	Synthesis, structure and properties of polysubstituted benzo[g]chrysene by FeCl3-promoted from diphenylacetypene and phenylacetaldehyde derivatives
Authors of publication	Bai, Yue-Feng; Chen, Li-Qin; Xiang, Shi-Kai; Zhang, Kan; Li, Qiang-Gen; Feng, chun; Hu, Ping; Wang, Bi-Qin; Zhao, Keqing
Journal of publication	RSC Adv.
Year of publication	2016
a	11.6943 ± 0.0005 Å
b	5.11536 ± 0.00016 Å
c	36.4078 ± 0.0014 Å
α	90°
β	94.254 ± 0.004°
γ	90°
Cell volume	2171.93 ± 0.14 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0758
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226523.cif
186507	2016-09-10	cif/ Adding structures of 7226523 via cif-deposit CGI script.	7226523.cif