4'-Methylaminoavarone from <i>Dysidea avara</i>
Puliti, Raffaella; De Rosa, Salvatore; Mattia, Carlo Andrea; Acta Crystallographica Section C 54 (1998) 1954–1957; doi:10.1107/S010827019800924X

data_2007988
_publ_section_title
;
 4'-Methylaminoavarone from <i>Dysidea avara</i>
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1954
_journal_page_last               1957
_journal_paper_doi               10.1107/S010827019800924X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C22 H31 N1 O2'
_chemical_formula_sum            'C22 H31 N O2'
_chemical_formula_weight         341.50
_chemical_name_systematic
; 2,5-Cyclohexadiene-1,4-dione,3-(methylamino)-5-[(1,2,3,4,4a,7,8,
8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl]
4'-METHYLAMINO AVARONE
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2040(13)
_cell_length_b                   7.6076(11)
_cell_length_c                   35.187(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      23
_cell_volume                     1928.4(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method
'\w-\q scans as suggested by peak-shape analysis'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         monochromated
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2293
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  250
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            translucent_red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             744.0
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_abs_structure_details
; assigned in agreement with the known
stereochemistry of avarol.
;
_refine_ls_abs_structure_Rogers  0.887(5)
_refine_ls_extinction_coef       1.56E-6(8)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   0.927
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2034
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~)+(0.01F~o~)^2^+0.5] (Killean & Lawrence, 1969)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0443
_reflns_number_observed          2034
_reflns_number_total             2293
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            na1378.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~)+(0.01F~o~)^2^+0.5] (Killean & Lawrence, 1969)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+(0.01F~o~)^2^+0.5] (Killean & Lawrence, 1969)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1928.5(7)
_cod_original_formula_sum        'C22 H31 N1 O2'
_cod_database_code               2007988