Crystallography Open Database

Information card for entry 4030155

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Structure parameters

Formula	C21 H18 Br N O
Calculated formula	C21 H18 Br N O
SMILES	Brc1ccc2Oc3c(cccc3)[C@H](Nc2c1)C#CC1=CCCCC1
Title of publication	Asymmetric alkynylation of seven-membered cyclic imines by combining chiral phosphoric acids and Ag(I) catalysts: synthesis of 11-substituted-10,11-dihydrodibenzo[b,f][1,4]oxazepine derivatives.
Authors of publication	Ren, Yuan-Yuan; Wang, You-Qing; Liu, Shuang
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11759 - 11767
a	5.8502 ± 0.0007 Å
b	11.47 ± 0.0014 Å
c	26.509 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1778.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0639
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4030155.cif
178480	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 4/03/01.	4030155.cif
131392	2015-02-07	cif/ Updating files of 4030155 Original log message: Adding full bibliography for 4030155.cif.	4030155.cif
127420	2014-11-16	cif/ Adding structures of 4030155 via cif-deposit CGI script.	4030155.cif