Crystallography Open Database

Information card for entry 1503569

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Structure parameters

Formula	C21 H20 N2 O5
Calculated formula	C21 H20 N2 O5
SMILES	O(c1c(cc2c(c1)N1[C@@H](C2)C(=O)N(Cc2ccccc2)CC1=O)C(=O)OC)C
Title of publication	Synthesis of tricyclic nitrogen heterocycles by a sequence of palladium-catalyzed N-H and C(sp3)-H arylations.
Authors of publication	Guyonnet, Mathieu; Baudoin, Olivier
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	398 - 401
a	8.6577 ± 0.0009 Å
b	12.786 ± 0.001 Å
c	33.474 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3705.5 ± 0.7 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0442
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for all reflections	0.1194
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1503569.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.	1503569.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503569.cif
37929	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503569 via cif-deposit CGI script.	1503569.cif