Antalarmin
Slauson, Stephen R.; Rimoldi, John M.; Fronczek, Frank R.; Acta Crystallographica Section E 64 (2008) o1650–o1651; doi:10.1107/S1600536808023775

data_2219134
_publ_section_title
;
 Antalarmin
;
_journal_coeditor_code           PV2088
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1650
_journal_page_last               o1651
_journal_paper_doi               10.1107/S1600536808023775
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C24 H34 N4'
_chemical_formula_sum            'C24 H34 N4'
_chemical_formula_weight         378.55
_chemical_name_systematic
;
<i>N</i>-butyl-<i>N</i>-ethyl-2,5,6-trimethyl-7-(2,4,6-trimethylphenyl)-
7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-amine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.646(6)
_cell_angle_beta                 85.669(6)
_cell_angle_gamma                73.036(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2656(10)
_cell_length_b                   11.0655(11)
_cell_length_c                   11.5029(12)
_cell_measurement_reflns_used    7613
_cell_measurement_temperature    150
_cell_measurement_theta_max      34.3
_cell_measurement_theta_min      2.5
_cell_volume                     1117.7(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device
'Nonius KappaCCD diffractometer with Oxford Cryostream'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35420
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         34.3
_diffrn_reflns_theta_min         2.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.016(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+0.2841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.131
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                6916
_reflns_number_total             8550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2088.cif
_cod_data_source_block           I
_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_cell_volume        1117.69(19)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               2219134
_cod_database_fobs_code          2219134