Crystallography Open Database

Information card for entry 4029615

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Structure parameters

Formula	C20 H17 N O4
Calculated formula	C20 H17 N O4
SMILES	O=C(OC)c1[nH]c(c(c1c1ccccc1)c1ccccc1)C(=O)OC
Title of publication	Cu/Mn Co-oxidized Cyclization for the Synthesis of Highly Substituted Pyrrole Derivatives from Amino Acid Esters: A Strategy for the Biomimetic Syntheses of Lycogarubin C and Chromopyrrolic Acid.
Authors of publication	Zhou, Nini; Xie, Tao; Liu, Lin; Xie, Zhixiang
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	13
Pages of publication	6061 - 6068
a	11.832 ± 0.002 Å
b	19.09 ± 0.007 Å
c	15.757 ± 0.004 Å
α	90°
β	100.83 ± 0.02°
γ	90°
Cell volume	3495.7 ± 1.7 Å³
Cell temperature	296 ± 0.1 K
Ambient diffraction temperature	296 ± 0.1 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	0.1681
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.1973
Weighted residual factors for all reflections included in the refinement	0.295
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029615.cif
178475	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/96.	4029615.cif
119173	2014-07-05	cif/ Updating files of 4029615 Original log message: Adding full bibliography for 4029615.cif.	4029615.cif
116477	2014-06-13	cif/ Adding structures of 4029615 via cif-deposit CGI script.	4029615.cif