[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2674
[ doi:10.1107/S1600536812032278 ]

2-[(8-Methoxycarbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl)amino]-3,5-dinitrobenzoic acid ethyl acetate monosolvate

B. Tong and Y. Zhang


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT035_ALERT_1_B No _chemical_absolute_configuration info given . ?
Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as Multi-scan PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C3S PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C1S - C2S ... 1.42 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 74 Perc.
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 5885 Count of symmetry unique reflns 3506 Completeness (_total/calc) 167.86% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2379 Fraction of Friedel pairs measured 0.679 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 2 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 8 PLAT791_ALERT_4_G Note: The Model has Chirality at C16 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C17 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C21 (Verify) S PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 5
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 7 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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