Crystallography Open Database

Information card for entry 1518304

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Structure parameters

Formula	C26 H21 Cl N2 O2
Calculated formula	C26 H21 Cl N2 O2
SMILES	c12ccccc1n1ccc(c1[C@](C(=O)OCc1ccccc1)(C)N2)c1ccc(cc1)Cl
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	13.8842 ± 0.0006 Å
b	5.6862 ± 0.0002 Å
c	14.2638 ± 0.0006 Å
α	90°
β	108.43 ± 0.001°
γ	90°
Cell volume	1068.35 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0832
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
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.	1518304.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.	1518304.cif
131538	2015-02-08	cif/ Updating files of 1518303, 1518304 Original log message: Adding full bibliography for 1518303--1518304.cif.	1518304.cif
127853	2014-11-22	cif/ Adding structures of 1518304 via cif-deposit CGI script.	1518304.cif