Crystallography Open Database

Information card for entry 1545564

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Structure parameters

Formula	C38 H31 N3 O
Calculated formula	C38 H31 N3 O
SMILES	[nH]1c2ccccc2c(c1C(c1ccccc1)c1ccccc1)[C@@]1(C(=O)N(N=C1C)c1ccccc1)Cc1ccccc1
Title of publication	Enantioselective Direct α-Arylation of Pyrazol-5-ones with 2-Indolylmethanols via Organo-Metal Cooperative Catalysis.
Authors of publication	Zhu, Zi-Qi; Shen, Yang; Liu, Jin-Xi; Tao, Ji-Yu; Shi, Feng
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1542 - 1545
a	10.3342 ± 0.0004 Å
b	12.1948 ± 0.0005 Å
c	23.5406 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2966.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0348
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545564.cif
196184	2017-05-05	cif/ Updating files of 1545564 Original log message: Adding full bibliography for 1545564.cif.	1545564.cif
194242	2017-03-15	cif/ Adding structures of 1545564 via cif-deposit CGI script.	1545564.cif