Crystallography Open Database

Information card for entry 1553017

Preview

Coordinates	1553017.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 N O4
Calculated formula	C19 H21 N O4
SMILES	O(c1cc2n(c3c(c2cc1)cc(c(OCC)c3)C(=O)OC)CC)C
Title of publication	Gram scale synthesis of 7-methoxy-O-methylmukonal, clausine-O, clausine-K, clausine-H, 7-methoxymukonal, and methyl 2-hydroxy-7-methoxy-9H-carbazole-3-carboxylate
Authors of publication	Ma, Dengke; Dai, Jianxin; Qiu, Youai; Fu, Chunling; Ma, Shengming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2014
Journal volume	1
Journal issue	7
Pages of publication	782
a	8.8435 ± 0.0004 Å
b	13.8908 ± 0.0007 Å
c	14.179 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1741.8 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0514
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
232966 (current)	2019-11-23	cif/ Adding structures of 1553017 via cif-deposit CGI script.	1553017.cif