Information card for entry 2012248
Common name |
Cinnamoyl shikonin |
Chemical name |
1-(5,8-dihydro-1,4-dihydroxy-5,8-dioxo-2-naphthyl)-4-methylpent-3-en-1-yl cinnamate |
Formula |
C25 H22 O6 |
Calculated formula |
C25 H22 O6 |
SMILES |
C1(=O)C=CC(=O)c2c(O)cc(c(O)c12)[C@H](OC(=O)/C=C/c1ccccc1)CC=C(C)C |
Title of publication |
Cinnamoyl shikonin |
Authors of publication |
Sarkhel, Sanjay; Shefali; Mathad, Vijayvitthal T.; Raj, Kanwal; Bhaduri, Amiya P.; Maulik, Prakas R.; Broder, Charlotte K.; Howard, Judith A. K. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2001 |
Journal volume |
57 |
Journal issue |
10 |
Pages of publication |
1199 - 1200 |
a |
6.1677 ± 0.0001 Å |
b |
15.7416 ± 0.0003 Å |
c |
10.5141 ± 0.0002 Å |
α |
90° |
β |
90.763 ± 0.001° |
γ |
90° |
Cell volume |
1020.72 ± 0.03 Å3 |
Cell temperature |
100 ± 2 K |
Ambient diffraction temperature |
100 ± 2 K |
Number of distinct elements |
3 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.05 |
Residual factor for significantly intense reflections |
0.041 |
Weighted residual factors for all reflections included in the refinement |
0.096 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.093 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
For the version history of this entry, please navigate to main COD server.
The link is:
https://www.crystallography.net/2012248.html