Crystallography Open Database

Information card for entry 1507719

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Structure parameters

Formula	C27 H21 N O6
Calculated formula	C27 H21 N O6
SMILES	O1c2cc3C4N(Cc5c(C4=CCc3cc2OC1)ccc1OCOc51)C(=O)OCc1ccccc1
Title of publication	Total Syntheses of Chelidonine and Norchelidonine via an Enamide-Benzyne-[2 + 2] Cycloaddition Cascade.
Authors of publication	Ma, Zhi-Xiong; Feltenberger, John B.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2742 - 2745
a	42.39 ± 0.02 Å
b	13.376 ± 0.006 Å
c	7.32 ± 0.003 Å
α	90°
β	90.696 ± 0.012°
γ	90°
Cell volume	4150 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1147
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	1507719.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.	1507719.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507719.cif
59811	2012-06-13	cif/ Adding structures of 1507719 via cif-deposit CGI script.	1507719.cif