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Information card for entry 1502817
Preview
Coordinates | 1502817.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32.55 H51.96 O4 |
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Calculated formula | C32.55 H51.95 O4 |
SMILES | O1[C@@]2(O)CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@]2(CC[C@@]2([C@@H]3[C@@H](OC(=O)C2)C(=C)C)C)C)C)C1.CCCCCC |
Title of publication | Lupane triterpenes with a δ-lactone at ring E, from Lippia mexicana. |
Authors of publication | Maldonado, Emma; Díaz-Arumir, Humberto; Toscano, R. Alfredo; Martínez, Mahinda |
Journal of publication | Journal of natural products |
Year of publication | 2010 |
Journal volume | 73 |
Journal issue | 11 |
Pages of publication | 1969 - 1972 |
a | 20.2775 ± 0.0016 Å |
b | 20.2775 ± 0.0016 Å |
c | 11.8524 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 4220.5 ± 0.8 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0777 |
Residual factor for significantly intense reflections | 0.067 |
Weighted residual factors for significantly intense reflections | 0.1453 |
Weighted residual factors for all reflections included in the refinement | 0.1507 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 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. |
1502817.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502817.cif |
36776 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502817 via cif-deposit CGI script. |
1502817.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.