[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o799
[ doi:10.1107/S1600536813011197 ]

(1S,2S,5S)-2-Methyl-3-oxo-5-(prop-1-en-2-yl)cyclohexane-1-carbonitrile

M. L. Rivadulla, A. Fall, M. González and M. J. Matos


Key indicators

checkCIF/PLATON results

No syntax errors found



Alert level A REFI021_ALERT_1_A _refine_ls_abs_structure_details is missing Absolute structure method and Friedel-pair number. This should be present as the _refine_ls_abs_structure_Flack or Roge field has been filled out.
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.7 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C7
Alert level C STRVA01_ALERT_4_C Flack parameter is too small From the CIF: _refine_ls_abs_structure_Flack -1.000 From the CIF: _refine_ls_abs_structure_Flack_su 2.000 PLAT125_ALERT_4_C No '_symmetry_space_group_name_Hall' Given ..... ? PLAT213_ALERT_2_C Atom C9 has ADP max/min Ratio ..... 3.2 prola PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.6 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C7 -- C8 .. 7.0 su PLAT362_ALERT_2_C Short C(sp3)-C(sp2) Bond C7 - C8 ... 1.41 Ang. PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT032_ALERT_4_G Std. Uncertainty on Flack Parameter Value High . 2.000 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.11 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 21 C6 -C1 -C10 -N -58.00 6.00 1.555 1.555 1.555 1.555 PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 22 C2 -C1 -C10 -N 66.00 6.00 1.555 1.555 1.555 1.555 PLAT791_ALERT_4_G Note: The Model has Chirality at C1 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C2 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C5 (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 9 PLAT916_ALERT_2_G Hooft y and Flack x Parameter values differ by . 1.00
1 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 9 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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