Crystallography Open Database

Information card for entry 4026766

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Structure parameters

Formula	C21 H20 N2 O8
Calculated formula	C21 H20 N2 O8
SMILES	[C@@H]1(CC[C@H]([C@H]1COC(=O)c1ccc(cc1)N(=O)=O)C)OC(=O)c1ccc(cc1)N(=O)=O
Title of publication	Synthesis of the Reported Structure of trans-Africanan-1α-ol
Authors of publication	Douglass F. Taber; Sha Bai; Weiwei Tian
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9733 - 9737
a	6.903 ± 0.002 Å
b	12.849 ± 0.004 Å
c	22.305 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1978.4 ± 1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 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 all reflections	0.0697
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026766.cif
178446	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/67.	4026766.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026766.cif
40841	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026766 via cif-deposit CGI script.	4026766.cif