Crystallography Open Database

Information card for entry 4125742

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Structure parameters

Formula	C17 H21 N O
Calculated formula	C17 H21 N O
SMILES	O=C1N2c3c(cccc3CC[C@H]3[C@@H]2[C@@H](C1(C)C)C3)C
Title of publication	Transposed Paternò-Büchi Reaction.
Authors of publication	Kumarasamy, Elango; Raghunathan, Ramya; Kandappa, Sunil Kumar; Sreenithya, A.; Jockusch, Steffen; Sunoj, Raghavan B.; Sivaguru, J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	655 - 662
a	8.5255 ± 0.0002 Å
b	12.7647 ± 0.0004 Å
c	13.2058 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1437.13 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 all reflections	0.0292
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125742.cif
193119	2017-03-04	cif/ Adding structures of 4125740, 4125741, 4125742, 4125743 via cif-deposit CGI script.	4125742.cif