Crystallography Open Database

Information card for entry 1507162

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Structure parameters

Formula	C33 H29.5 Cl2 N O5.25
Calculated formula	C33 H29.5 Cl2 N O5.25
SMILES	c12ccccc1c1[C@@H]3[C@@H]([C@H](Cc1n2C(=O)OC(C)(C)C)C(=O)c1ccc(cc1)Cl)[C@@](C(=O)C3)(c1ccc(cc1)Cl)O.O
Title of publication	Multicatalytic Asymmetric Synthesis of Complex Tetrahydrocarbazoles via a Diels-Alder/Benzoin Reaction Sequence.
Authors of publication	Liu, Yankai; Nappi, Manuel; Escudero-Adán, Eduardo C; Melchiorre, Paolo
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	5
Pages of publication	1310 - 1313
a	7.087 ± 0.0004 Å
b	13.3538 ± 0.0015 Å
c	30.334 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2870.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0372
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507162.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507162.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507162.cif
51894	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507162 via cif-deposit CGI script.	1507162.cif