Crystallography Open Database

Information card for entry 2231381

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Structure parameters

Chemical name	(5<i>S</i>)-3-Chloro-4-diallylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2- isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
Formula	C20 H30 Cl N O3
Calculated formula	C20 H30 Cl N O3
SMILES	ClC1=C([C@@H](O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C)OC1=O)N(CC=C)CC=C
Title of publication	(5<i>S</i>)-3-Chloro-4-diallylamino-5-[(1<i>R</i>,2<i>S</i>,5<i>R</i>)-2-isopropyl-5-methylcyclohexyloxy]furan-2(5<i>H</i>)-one
Authors of publication	Huang, Dong-Na; Tan, Yue-He; Fu, Jian-Hua; Wang, Zhao-Yang
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	8
Pages of publication	o2050
a	8.454 ± 0.0017 Å
b	11.722 ± 0.002 Å
c	20.648 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2046.2 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0584
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2231381.cif 2231381.hkl
181235	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/13.	2231381.cif 2231381.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2231381.cif 2231381.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2231381.cif 2231381.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2231381.cif 2231381.hkl
27511	2011-10-06	hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals.	2231381.cif 2231381.hkl
27299	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 2231381 via cif-deposit CGI script.	2231381.cif