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Information card for entry 1506258
Preview
Coordinates | 1506258.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | xylogranatin A |
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Formula | C38 H50 O14 |
Calculated formula | C38 H50 O14 |
SMILES | O1C2=C([C@H](C([C@H](OC(=O)/C(=C/C)C)[C@@H]2[C@@H](OC(=O)C)[C@@]2(O)[C@@]1(O)CC[C@@]1(C2=CC(=O)O[C@H]1c1cocc1)C)(C)C)CC(=O)OC)C.O=C(OCC)C |
Title of publication | Xylogranatins A-D: novel tetranortriterpenoids with an unusual 9,10-seco scaffold from marine mangrove Xylocarpus granatum. |
Authors of publication | Yin, Sheng; Fan, Cheng-Qi; Wang, Xiao-Ning; Lin, Li-Ping; Ding, Jian; Yue, Jian-Min |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 21 |
Pages of publication | 4935 - 4938 |
a | 23.446 ± 0.016 Å |
b | 23.446 ± 0.016 Å |
c | 14.036 ± 0.014 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 6682 ± 9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 170 |
Hermann-Mauguin space group symbol | P 65 |
Hall space group symbol | P 65 |
Residual factor for all reflections | 0.119 |
Residual factor for significantly intense reflections | 0.0806 |
Weighted residual factors for significantly intense reflections | 0.2035 |
Weighted residual factors for all reflections included in the refinement | 0.2233 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506258.cif |
176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506258.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506258.cif |
48131 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506258 via cif-deposit CGI script. |
1506258.cif |
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