Crystallography Open Database

Information card for entry 1503436

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Structure parameters

Formula	C15 H18 N2 O4
Calculated formula	C15 H18 N2 O4
SMILES	COC(=O)[C@@H]1C[C@H]2[C@@H](N1)N(c1ccccc21)C(=O)OCC
Title of publication	Chemzymes: a new class of structurally rigid tricyclic amphibian organocatalyst inspired by natural product.
Authors of publication	Xiao, Jian; Xu, Feng-Xia; Lu, Yun-Peng; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1220 - 1223
a	7.9402 ± 0.0002 Å
b	11.7992 ± 0.0003 Å
c	15.7954 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1479.84 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.071
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.149
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503436.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.	1503436.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503436.cif
37307	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503436 via cif-deposit CGI script.	1503436.cif