Crystallography Open Database

Information card for entry 1529293

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Structure parameters

Formula	C21 H22 N2 O2
Calculated formula	C21 H22 N2 O2
SMILES	O=C1[C@H]2C(c3cn(c4c3c(ccc4)[C@]1(C#N)[C@H]([C@@H](O)C2)C=C)C)(C)C
Title of publication	Total Synthesis of (-)-N-Methylwelwitindolinone C Isothiocyanate Based on a Pd-Catalyzed Tandem Enolate Coupling Strategy.
Authors of publication	Komine, Keita; Nomura, Yusuke; Ishihara, Jun; Hatakeyama, Susumi
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3918 - 3921
a	8.8494 ± 0.0015 Å
b	10.974 ± 0.002 Å
c	17.557 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1705 ± 0.6 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529293.cif
154766	2015-09-06	cif/ Updating files of 1529293, 1529294 Original log message: Adding full bibliography for 1529293--1529294.cif.	1529293.cif
152571	2015-07-28	cif/ Adding structures of 1529293 via cif-deposit CGI script.	1529293.cif