Crystallography Open Database

Information card for entry 1543035

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Structure parameters

Formula	C30 H35 N3 O2
Calculated formula	C30 H35 N3 O2
SMILES	O[C@@H](C)[C@]12O[C@H]3[C@@H](n4c(ccc4C=C2)C)[C@@H]1c1n(c(c(c1)[C@H]1C=Cc2n([C@@H]1C)c(cc2)C)C)[C@@H]3C
Title of publication	Curindolizine, an Anti-Inflammatory Agent Assembled via Michael Addition of Pyrrole Alkaloids Inside Fungal Cells.
Authors of publication	Han, Wen Bo; Zhang, Ai Hua; Deng, Xin Zhao; Lei, Xinxiang; Tan, Ren Xiang
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	8
Pages of publication	1816 - 1819
a	7.2253 ± 0.0001 Å
b	13.6771 ± 0.0003 Å
c	12.9015 ± 0.0002 Å
α	90°
β	103.485 ± 0.001°
γ	90°
Cell volume	1239.79 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0367
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543035.cif
182528	2016-05-04	cif/ Updating files of 1543035, 1543036 Original log message: Adding full bibliography for 1543035--1543036.cif.	1543035.cif
181816	2016-04-06	cif/ Adding structures of 1543035 via cif-deposit CGI script.	1543035.cif