Crystallography Open Database

Information card for entry 4118767

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Structure parameters

Formula	C30 H37 N3 O4
Calculated formula	C30 H37 N3 O4
SMILES	c12ccccc1N[C@H]1[C@]3(c4c(cccc4[C@@H](C=C(C)C)N(CC3)C(=O)OC(C)(C)C)N1C)[C@H]2C(=O)OC.c12ccccc1N[C@@H]1[C@@]3(c4c(cccc4[C@H](C=C(C)C)N(CC3)C(=O)OC(C)(C)C)N1C)[C@@H]2C(=O)OC
Title of publication	Total Synthesis of (\±)-Communesin F via a Cycloaddition with Indol-2-one
Authors of publication	Johannes Belmar; Raymond L. Funk
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16941 - 16943
a	15.598 ± 0.006 Å
b	14.092 ± 0.005 Å
c	12.888 ± 0.004 Å
α	90°
β	99.079 ± 0.01°
γ	90°
Cell volume	2797.4 ± 1.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1352
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1335
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118767.cif
178958	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/87.	4118767.cif
76325	2013-03-17	cif/ Adding structures of 4118767 via cif-deposit CGI script.	4118767.cif