Crystallography Open Database

Information card for entry 1545747

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Structure parameters

Formula	C15 H12 Br N O2
Calculated formula	C15 H12 Br N O2
SMILES	Brc1cc2c3c(n(c2cc1)C(=O)C)cc(OC)cc3
Title of publication	An Organic Intermolecular Dehydrogenative Annulation Reaction.
Authors of publication	Maiti, Saikat; Achar, Tapas Kumar; Mal, Prasenjit
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	8
Pages of publication	2006 - 2009
a	3.927 ± 0.0001 Å
b	16.2999 ± 0.0006 Å
c	19.0048 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1216.49 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0403
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545747.cif
196178	2017-05-05	cif/ Updating files of 1545745, 1545746, 1545747 Original log message: Adding full bibliography for 1545745--1545747.cif.	1545747.cif
195433	2017-04-14	cif/ Adding structures of 1545747 via cif-deposit CGI script.	1545747.cif