Crystallography Open Database

Information card for entry 1529294

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Structure parameters

Formula	C22 H20 N2 O
Calculated formula	C22 H20 N2 O
SMILES	O=C1[C@@H]2C(c3cn(c4c3c3[C@@]1(C#N)C(=C2)C(=CCc3cc4)C)C)(C)C.O=C1[C@H]2C(c3cn(c4c3c3[C@]1(C#N)C(=C2)C(=CCc3cc4)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	10.3796 ± 0.0014 Å
b	12.9633 ± 0.0017 Å
c	14.3864 ± 0.0019 Å
α	71.474 ± 0.011°
β	71.763 ± 0.012°
γ	68.137 ± 0.01°
Cell volume	1661.2 ± 0.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.1773
Goodness-of-fit parameter for all reflections included in the refinement	1.123
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.	1529294.cif
154766	2015-09-06	cif/ Updating files of 1529293, 1529294 Original log message: Adding full bibliography for 1529293--1529294.cif.	1529294.cif
152572	2015-07-28	cif/ Adding structures of 1529294 via cif-deposit CGI script.	1529294.cif