Crystallography Open Database

Information card for entry 1511973

1511972 << 1511973 >> 1511974

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Structure parameters

Formula	C26 H21 Br N2 O2
Calculated formula	C26 H21 Br N2 O2
SMILES	Brc1ccc2[nH]cc(c2c1)[C@]1(c2c(N(C1=O)Cc1ccccc1)ccc(C)c2)CC=O
Title of publication	Organocatalytic Michael Addition of Indoles to Isatylidene-3-acetaldehydes: Application to the Formal Total Synthesis of (−)-Chimonanthine
Authors of publication	Liu, Renrong; Zhang, Junliang
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	9
Pages of publication	2266
a	6.2078 ± 0.0006 Å
b	14.3876 ± 0.0013 Å
c	14.9337 ± 0.0013 Å
α	90°
β	98.625 ± 0.003°
γ	90°
Cell volume	1318.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0577
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1381
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511973.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511973.cif
85854	2013-05-07	cif/ Adding structures of 1511973 via cif-deposit CGI script.	1511973.cif