Crystallography Open Database

Information card for entry 4115629

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Structure parameters

Formula	C50 H52 N4 O8
Calculated formula	C50 H52 N4 O8
SMILES	c1c(cccn1)COc1ccc(cc1N1C(=O)c2c3c(C1=O)ccc1C(=O)N(c4c(ccc(c4)C(C)(C)CC)OCc4cnccc4)C(=O)c(c31)cc2)C(C)(C)CC.CO.CO
Title of publication	A Conformationally Programmable Ligand
Authors of publication	Yong S. Chong; Mark D. Smith; Ken D. Shimizu
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	7463 - 7464
a	14.2184 ± 0.0011 Å
b	20.7021 ± 0.0015 Å
c	7.5034 ± 0.0006 Å
α	90°
β	98.479 ± 0.002°
γ	90°
Cell volume	2184.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1554
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4115629.cif
178927	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/56.	4115629.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115629.cif
69231	2012-12-04	cif/ Adding structures of 4115629 via cif-deposit CGI script.	4115629.cif