Crystallography Open Database

Information card for entry 7221938

7221937 << 7221938 >> 7221939

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Coordinates	7221938.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-5-ethyl 2-methyl 1, 2, 3, 6 -tetrahydroazepino[4,5-b]indole-2,5-dicarboxylate
Formula	C17 H18 N2 O4
Calculated formula	C17 H18 N2 O4
SMILES	C1(=CN[C@@H](Cc2c1[nH]c1ccccc21)C(=O)OC)C(=O)OCC
Title of publication	Design, synthesis and diversification of natural product-inspired hydantoin-fused tetrahydroazepino indoles
Authors of publication	Barve, Indrajeet J.; Dalvi, Prashant B.; Thikekar, Tushar Ulhas; Chanda, Kaushik; Liu, Yu-Li; Fang, Chiu-Ping; Liu, Chia-Chen; Sun, Chung-Ming
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	89
Pages of publication	73169
a	7.9602 ± 0.0007 Å
b	8.6689 ± 0.0007 Å
c	11.7774 ± 0.0011 Å
α	94.238 ± 0.005°
β	97.302 ± 0.006°
γ	96.834 ± 0.005°
Cell volume	797.12 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for significantly intense reflections	0.1953
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
153788 (current)	2015-08-29	cif/ Adding structures of 7221936, 7221937, 7221938 via cif-deposit CGI script.	7221938.cif