Crystallography Open Database

Information card for entry 1518303

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Structure parameters

Formula	C23 H17 Br N2 O2
Calculated formula	C23 H17 Br N2 O2
SMILES	Brc1cccc2n3c4c(N[C@](C(=O)Oc5ccccc5)(c3cc12)C)cccc4
Title of publication	H8-BINOL Chiral Imidodiphosphoric Acids Catalyzed Enantioselective Synthesis of Dihydroindolo-/-pyrrolo[1,2-a]quinoxalines.
Authors of publication	Fan, Yan-Sen; Jiang, Yi-Jun; An, Dong; Sha, Di; Antilla, Jon C.; Zhang, Suoqin
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	23
Pages of publication	6112
a	5.3773 ± 0.0013 Å
b	25.658 ± 0.007 Å
c	14.111 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1946.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0948
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1424
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518303.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518303.cif
131538	2015-02-08	cif/ Updating files of 1518303, 1518304 Original log message: Adding full bibliography for 1518303--1518304.cif.	1518303.cif
127852	2014-11-22	cif/ Adding structures of 1518303 via cif-deposit CGI script.	1518303.cif