Crystallography Open Database

Information card for entry 4031868

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Coordinates	4031868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 Cl N3 O2
Calculated formula	C13 H14 Cl N3 O2
SMILES	Clc1ccc([C@H](O)[C@@H]2CCCCC2=O)c(N=N#N)c1
Title of publication	A Brønsted Acid-Amino Acid as a Synergistic Catalyst for Asymmetric List-Lerner-Barbas Aldol Reactions.
Authors of publication	Ramachary, Dhevalapally B.; Shruthi, Kodambahalli S.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	6
Pages of publication	2405 - 2419
a	4.9375 ± 0.0005 Å
b	13.7996 ± 0.0013 Å
c	10.2372 ± 0.0009 Å
α	90°
β	99.431 ± 0.01°
γ	90°
Cell volume	688.09 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0654
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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