[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2737
[ doi:10.1107/S1600536812035313 ]

(2E,4R,5R,6S)-2-(4,5,6-Trihydroxycyclohex-2-en-1-ylidene)acetonitrile

A. N. Guedem, L. P. Sandjo, T. Opatz, D. Schollmeyer and B. T. Ngadjui


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT230_ALERT_2_B Hirshfeld Test Diff for C10 -- C11 .. 7.2 su
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 69.95 From the CIF: _reflns_number_total 1514 Count of symmetry unique reflns 809 Completeness (_total/calc) 187.14% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 705 Fraction of Friedel pairs measured 0.871 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C10 - C11 ... 1.43 Ang. PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 20 C1 -C10 -C11 -N12 -141.00 4.00 1.555 1.555 1.555 1.555 PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C3 (Verify) R PLAT791_ALERT_4_G Note: The Model has Chirality at C4 (Verify) R
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 0 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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