Crystallography Open Database

Information card for entry 4030750

Preview

Coordinates	4030750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H51 N3 O6
Calculated formula	C33 H51 N3 O6
SMILES	O1[C@@H]2[C@@]3([C@@H]([C@@H](CCC)C)CC[C@H]3[C@H]3[C@H](C2)[C@@]2([C@@H]4C[C@H]3OCCN3C(=O)N(CC1)C(=O)N(CCO[C@H](CC2)C4)C3=O)C)C
Title of publication	Cholate-based synthesis of size-tunable cage compounds.
Authors of publication	Peng, Lingling; Mo, Fanyang; Zhang, Qinghai
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	2
Pages of publication	1221 - 1228
a	8.339 ± 0.0002 Å
b	17.6239 ± 0.0005 Å
c	20.3855 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2995.97 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0343
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178486 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/07.	4030750.cif
132712	2015-03-04	cif/ Adding structures of 4030750 via cif-deposit CGI script.	4030750.cif