Crystallography Open Database

Information card for entry 1554871

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Structure parameters

Formula	C15 H21 N O3
Calculated formula	C15 H21 N O3
SMILES	O1CCCC2=C1C[C@H]([C@@H]1[C@H]2C(=O)N(C1=O)C)C(C)C.O1CCCC2=C1C[C@@H]([C@H]1[C@@H]2C(=O)N(C1=O)C)C(C)C
Title of publication	Tandem gold-catalyzed dehydrative cyclization/diels-alder reactions: facile access to indolocarbazole alkaloids.
Authors of publication	Borrero, Nicholas V.; DeRatt, Lindsey G.; Ferreira Barbosa, Lais; Abboud, Khalil A.; Aponick, Aaron
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1754 - 1757
a	5.1627 ± 0.0004 Å
b	14.8595 ± 0.0012 Å
c	17.7219 ± 0.0014 Å
α	90°
β	96.198 ± 0.001°
γ	90°
Cell volume	1351.59 ± 0.19 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554871.cif
238167	2019-11-24	cif/ Adding structures of 1554871 via cif-deposit CGI script.	1554871.cif