Crystallography Open Database

Information card for entry 1530389

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Structure parameters

Formula	C17 H16 N2 O
Calculated formula	C17 H16 N2 O
SMILES	O=C(c1nc2n(c3ccccc3c2c(c1)C)CC=C)C
Title of publication	Rh-Catalyzed Reactions of 3-Diazoindolin-2-imines: Synthesis of Pyridoindoles and Tetrahydrofuropyrroloindoles.
Authors of publication	Wang, Chen; Zhang, Haojie; Lang, Bo; Ren, Anni; Lu, Ping; Wang, Yanguang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4412 - 4415
a	7.6543 ± 0.0009 Å
b	11.1582 ± 0.0012 Å
c	16.8881 ± 0.0016 Å
α	90°
β	101.198 ± 0.011°
γ	90°
Cell volume	1414.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1126
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
301778 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure.	1530389.cif
160561	2015-10-06	cif/ Updating files of 1530388, 1530389 Original log message: Adding full bibliography for 1530388--1530389.cif.	1530389.cif
155476	2015-09-09	cif/ Adding structures of 1530389 via cif-deposit CGI script.	1530389.cif