Crystallography Open Database

Information card for entry 1515481

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Structure parameters

Formula	C29 H36 N8 O2
Calculated formula	C29 H36 N8 O2
SMILES	c12nc(cc(c1ccc(NC(=O)[C@@H]1NCCC1)n2)C)C.[nH]1c(NC(=O)Nc2ccccc2)nc(c1)C(C)(C)C
Title of publication	Synthesis of organocatalysts using non-covalent chemistry; understanding the reactivity of ProNap, an enamine-type organocatalyst that can self assemble with complementary co-catalysts
Authors of publication	Fuentes, José A.; Lebl, Tomas; Slawin, Alexandra M. Z.; Clarke, Matthew L.
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	10
Pages of publication	1997
a	16.022 ± 0.005 Å
b	10.006 ± 0.002 Å
c	17.448 ± 0.004 Å
α	90°
β	95.44 ± 0.005°
γ	90°
Cell volume	2784.6 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515481.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515481.cif
111828	2014-04-28	cif/ Adding structures of 1515481 via cif-deposit CGI script.	1515481.cif