Crystallography Open Database

Information card for entry 4026768

Preview

Coordinates	4026768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H23 N O
Calculated formula	C15 H23 N O
SMILES	[C@]12(CC[C@H]([C@H]1C[C@](C[C@H]1C[C@@]21C)(C)C#N)C)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	9.3034 ± 0.0014 Å
b	14.352 ± 0.002 Å
c	31.116 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4154.7 ± 1.1 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	0.0804
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
178446 (current)	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.	4026768.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026768.cif
40843	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026768 via cif-deposit CGI script.	4026768.cif