Crystallography Open Database

Information card for entry 4030079

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Structure parameters

Formula	C34 H29 B F4 N2
Calculated formula	C34 H29 B F4 N2
SMILES	c1ccc2c(c3c(c4c2cccn4)C2(c4ccccc4)[C@@H]4CC[C@H]2[C@H]2CC[C@@H]4C32c2ccccc2)[nH+]1.[B](F)(F)(F)[F-]
Title of publication	Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System.
Authors of publication	Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	9970
a	8.271 ± 0.0005 Å
b	12.9503 ± 0.0008 Å
c	24.7661 ± 0.0014 Å
α	90°
β	99.143 ± 0.004°
γ	90°
Cell volume	2619 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030079.cif
178479	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030079.cif
127165	2014-11-12	cif/ Updating files of 4030076, 4030077, 4030078, 4030079 Original log message: Adding full bibliography for 4030076--4030079.cif.	4030079.cif
125618	2014-10-21	cif/ Adding structures of 4030079 via cif-deposit CGI script.	4030079.cif