Crystallography Open Database

Information card for entry 1503688

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Structure parameters

Formula	C27 H33 Br O4
Calculated formula	C27 H33 Br O4
SMILES	Brc1ccc(C(=O)O[C@H]2[C@H](O)[C@@H]3[C@](CCCC3(C)C)([C@@H]3[C@@H]2[C@H](c2c(occ2)C3)C)C)cc1
Title of publication	Sucutiniranes C-F, cassane-type diterpenes from Bowdichia nitida.
Authors of publication	Matsuno, Yosuke; Deguchi, Jun; Hosoya, Takahiro; Hirasawa, Yusuke; Hirobe, Chieko; Shiro, Motoo; Morita, Hiroshi
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	5
Pages of publication	976 - 979
a	10.04377 ± 0.00018 Å
b	12.165 ± 0.0002 Å
c	19.2375 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2350.49 ± 0.1 Å³
Cell temperature	93.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0198
Weighted residual factors for all reflections included in the refinement	0.0502
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503688.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1503688.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503688.cif
38987	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503688 via cif-deposit CGI script.	1503688.cif