Crystallography Open Database

Information card for entry 7120834

7120833 << 7120834 >> 7120835

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Structure parameters

Formula	C29 H31 N3 O8
Calculated formula	C29 H31 N3 O8
SMILES	O1[C@H]2N(c3c([C@]2(CC1)c1cc(NC(=O)OC(C)(C)C)ccc1OC)cccc3)C(=O)c1ccc(N(=O)=O)cc1.O
Title of publication	Catalytic asymmetric chemodivergent arylative dearomatization of tryptophols
Authors of publication	Ma, Chun; Zhang, Ting; Zhou, Jia-Yu; Mei, Guang-Jian; Shi, Feng
Journal of publication	Chem. Commun.
Year of publication	2017
a	13.172 ± 0.003 Å
b	6.6186 ± 0.0008 Å
c	16.673 ± 0.003 Å
α	90°
β	112.481 ± 0.018°
γ	90°
Cell volume	1343.1 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120834.cif
202387	2017-10-28	cif/ Adding structures of 7120834 via cif-deposit CGI script.	7120834.cif