Crystallography Open Database

Information card for entry 1505985

Preview

Coordinates	1505985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N
Calculated formula	C13 H13 N
Title of publication	A new modular indole synthesis. Construction of the highly strained CDEF parent tetracycle of nodulisporic acids A and B.
Authors of publication	Smith, 3rd, Amos B; Kürti, Laszló; Davulcu, Akin H.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2167 - 2170
a	9.0004 ± 0.0008 Å
b	6.8284 ± 0.0006 Å
c	15.7613 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	968.66 ± 0.15 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	0.962
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1505985.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505985.cif
47904	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505985 via cif-deposit CGI script.	1505985.cif