Crystallography Open Database

Information card for entry 4106003

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Structure parameters

Formula	C22 H21 N O5
Calculated formula	C22 H21 N O5
SMILES	C1(=O)[C@@]23c4c(cccc4[C@]4(C=O)[C@@](C=C)(C)C(=O)[C@@H]([C@@H](C4=O)C2(C)C)O3)N1C.C1(=O)[C@]23c4c(cccc4[C@@]4(C=O)[C@](C=C)(C)C(=O)[C@H]([C@H](C4=O)C2(C)C)O3)N1C
Title of publication	Total Synthesis of N-Methylwelwitindolinone D Isonitrile
Authors of publication	Vikram Bhat; Kevin M. Allan; Viresh H. Rawal
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5798 - 5801
a	7.9092 ± 0.0015 Å
b	25.245 ± 0.005 Å
c	9.7786 ± 0.0014 Å
α	90°
β	116.117 ± 0.011°
γ	90°
Cell volume	1753.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0724
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1213
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106003.cif
178806	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/60.	4106003.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106003.cif
52785	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4106003 via cif-deposit CGI script.	4106003.cif