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X-ray powder diffraction data for estra-4,9-diene-3,17-dione, C18H22O2

Published online by Cambridge University Press:  25 August 2020

Zhicheng Zha ,
Ting Tang ,
Xiaoyan Bian  and
Qing Wang Open the ORCID record for Qing Wang [Opens in a new window]
Zhicheng Zha
Affiliation:
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou225002, China
Ting Tang
Affiliation:
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou225002, China
Xiaoyan Bian
Affiliation:
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou225002, China
Qing Wang*
Affiliation:
School of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou225002, China
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

X-ray powder diffraction data for estra-4,9-diene-3,17-dione, C18H22O2, are reported [a = 9.236(7) Å, b = 10.294(4) Å, c = 15.471(1) Å, unit cell volume V = 1471.11 Å3, Z = 4, and space group P212121]. All measured lines were indexed and are consistent with the P212121 space group. No detectable impurities were observed. The single-crystallographic data of the compound are also reported [a = 9.2392(7) Å, b = 10.2793(5) Å, c = 15.4822(7) Å, unit cell volume V = 1470.37(15) Å3, Z = 4, and space group P212121]. Both single-crystal and powder diffraction methods can get the similar structure data.

Keywords

steroidpharmaceutical intermediateX-ray powder diffractioncrystal structure
Type
New Diffraction Data
Information
Powder Diffraction , Volume 35 , Issue 4 , December 2020 , pp. 282 - 285
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Copyright
Copyright © 2020 International Centre for Diffraction Data

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References

Bourhis, L. J., Dolomanov, O. V., Gildea, R. J., Howard, J. A. K., and Puschmann, H. (2015). “The anatomy of a comprehensive constrained, restrained refinement program for the modern computing environment-Olex2 dissected,” Acta Crystallogr. A 71, 59–75.CrossRefGoogle ScholarPubMed
Clarke, A., Scarth, J., Teale, P., Pearcea, C., and Hillyer, L. (2010). “The use of in vitro technologies and high-resolution/accurate-mass LC-MS to screen for metabolites of ‘designer’ steroids in the equine,” Drug Test. Anal. 3, 74–87.CrossRefGoogle Scholar
Cooper, E. R., McGrath, K. C. Y., Li, X., Akram, O., Kasz, R., Kazlauskas, R., McLeod, M. D., Handelsmanc, D. J., and Heatherf, A. K. (2017). “The use of tandem yeast and mammalian cell in vitro androgen bioassays to detect androgens in internet-sourced sport supplements,” Drug Test. Anal. 9, 545–552.CrossRefGoogle ScholarPubMed
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K., and Puschmann, H. (2009). “OLEX2: a complete structure solution, refinement and analysis program,” J. Appl. Crystallogr. 42, 339–341.CrossRefGoogle Scholar
Neumann, M. A. (2003). “X-cell: a novel indexing algorithm for routine tasks and difficult cases,” J. Appl. Crystallogr. 36, 356–365.CrossRefGoogle Scholar
Pawley, G. S. (1981). “Unit-cell refinement from powder diffraction scans,” J. Appl. Crystallogr. 14(6), 357–361.CrossRefGoogle Scholar
Scarth, J. P., Clarke, A. D., Teale, P., and Pearce, C. M. (2010). “Comparative in vitro metabolism of the ‘designer'steroid estra-4, 9-diene-3, 17-dione between the equine, canine and human: Identification of target metabolites for use in sports doping control,” Steroids 75, 643–652.CrossRefGoogle ScholarPubMed
Sheldrick, G. M. (2015). “SHELXT-Integrated space-group and crystal-structure determination,” Acta Crystallogr. A 71, 3–8.CrossRefGoogle ScholarPubMed
Zeelen, F. J. (1997). “Medicinal chemistry of steroids,” Prin. Med. Biol. 8(97), 427–463.CrossRefGoogle Scholar