Crystallography Open Database

Information card for entry 1554369

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Structure parameters

Formula	C43 H37 Cl3 N2 O2
Calculated formula	C43 H37 Cl3 N2 O2
SMILES	Clc1ccc(C(O)(c2[nH]c3c(c2[C@@H](C2=C(NCc4ccccc4)CC(CC2=O)(C)C)c2ccc(Cl)cc2)cccc3)c2ccc(Cl)cc2)cc1
Title of publication	Catalytic enantioselective and regioselective substitution of 2,3-indolyldimethanols with enaminones
Authors of publication	Lu, Yi-Nan; Ma, Chun; Lan, Jin-Ping; Zhu, Caiqiang; Mao, Yu-Jia; Mei, Guang-Jian; Zhang, Shu; Shi, Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	18
Pages of publication	2657
a	10.757 ± 0.009 Å
b	12.558 ± 0.01 Å
c	14.389 ± 0.012 Å
α	90°
β	99.306 ± 0.01°
γ	90°
Cell volume	1918 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1189
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554369.cif
237164	2019-11-24	cif/ Adding structures of 1554369 via cif-deposit CGI script.	1554369.cif