<i>Ab initio</i> structure determination of 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory powder data – a combined use of X-ray, molecular and solid-state DFT study
Ľubomír Smrčok; Vladimír Jorík; Eva Scholtzovaá; Viktor Milata; Acta Crystallographica Section B 63 (2007) 477–484; doi:10.1107/S0108768107006568

data_2102808
_publ_section_title
;
 <i>Ab initio</i> structure determination of
 5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione from laboratory
 powder data -- a combined use of X-ray, molecular and solid-state DFT
 study
;
_journal_coeditor_code           AV5081
_journal_date_accepted           2007-02-07
_journal_date_recd_electronic    2006-11-23
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              477
_journal_page_last               484
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107006568
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C13 H13 N O4'
_chemical_formula_sum            'C13 H13 N O4'
_chemical_formula_weight         247.24
_chemical_melting_point          429.15
_chemical_name_systematic
;
5-anilinomethylene-2,2-dimethyl-1,3-dioxane-4,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.8790
_cell_angle_beta                 103.8910
_cell_angle_gamma                71.4570
_cell_formula_units_Z            2
_cell_length_a                   10.60310
_cell_length_b                   11.59680
_cell_length_c                   5.50320
_cell_measurement_temperature    300
_cell_measurement_theta_max      80
_cell_measurement_theta_min      3
_cell_volume                     621.434
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device_type  'Stoe Stadi-P diffractometer'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.78892
_exptl_crystal_colour            ' yellow'
_cod_data_source_file            av5081.cif
_cod_data_source_block           pow
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value '156C' was changed to '429.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '156C' was changed to '429.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        621.43
_cod_database_code               2102808