Crystallography Open Database

Information card for entry 4115538

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Structure parameters

Formula	C29 H47 N O5
Calculated formula	C28 H46 N O5
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCCC(=O)O)C)C.N#CC=C
Title of publication	Controlled Expansion of a Molecular Cavity in a Steroid Host Compound
Authors of publication	Kazuki Sada; Michihiro Sugahara; Kazuaki Kato; Mikiji Miyata
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	4386 - 4392
a	17.772 ± 0.003 Å
b	19.183 ± 0.003 Å
c	8.406 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2865.8 ± 0.7 Å³
Cell temperature	288.2 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 significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.2602
Goodness-of-fit parameter for all reflections included in the refinement	2.199
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4115538.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4115538.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115538.cif
69093	2012-12-02	cif/ Adding structures of 4115538 via cif-deposit CGI script.	4115538.cif