The Novel Fragrance 2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran as its 2,4-Dinitrophenylhydrazone Derivative
Lane, Alexandra L.; Rossiter, Karen J.; Sell, Charles S.; Watkin, David J.; Acta Crystallographica Section C 53 (1997) 1444–1445; doi:10.1107/S0108270197008470

data_2006568
_publ_contact_author
;
Dr D.J.Watkin
Chemcial Crystallography Laboratory
9 Parks Road
OXFORD OX1 3PD
;
_publ_section_title
;
 The Novel Fragrance 2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran as
 its 2,4-Dinitrophenylhydrazone Derivative
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1445
_journal_paper_doi               10.1107/S0108270197008470
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         ' C17 H24 N4 O5 '
_chemical_formula_sum            'C17 H24 N4 O5'
_chemical_formula_weight         364.40
_chemical_name_systematic
;
2-Isobutyl-4-oxo-5,5-dimethyltetrahydropyran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                70.890(10)
_cell_angle_beta                 75.48(3)
_cell_angle_gamma                83.96(4)
_cell_formula_units_Z            2
_cell_length_a                   6.681(3)
_cell_length_b                   9.0930(10)
_cell_length_c                   16.067(3)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      60
_cell_measurement_theta_min      15
_cell_volume                     892.5(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'RC93 (Watkin, Prout & Lilley, 1994)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce,  1996)'
_computing_publication_material  'CRYSTALS Issue 10'
_computing_structure_refinement
'CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4804
_diffrn_reflns_theta_max         71.93
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        6.7
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.80
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_description       plate
_exptl_crystal_F_000             389.20
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       174(14)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.741
_refine_ls_hydrogen_treatment
;
 H atoms not refined, except H101 on N10
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3415
_refine_ls_R_factor_obs          .0550
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
Weighting by Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         .1771
_reflns_number_total             3415
_cod_data_source_file            cf1165.cif
_cod_data_source_block           cf1165
_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:

'_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C17 H24 N4 O5 '
_cod_database_code               2006568