(<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine
Lundvall, Fredrik; Kania, Jindrich; Gundersen, Lise-Lotte; Acta Crystallographica Section E 69 (2013) o849–; doi:10.1107/S1600536813010416

data_2237954
_publ_section_title
;
 (<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine
;
_journal_coeditor_code           LR2100
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o849
_journal_paper_doi               10.1107/S1600536813010416
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H9 Cl N4'
_chemical_formula_moiety         'C9 H9 Cl N4'
_chemical_formula_sum            'C9 H9 Cl N4'
_chemical_formula_weight         208.65
_chemical_melting_point          339
_chemical_name_systematic
;
(<i>E</i>)-9-(But-2-en-1-yl)-6-chloro-9<i>H</i>-purine
;
_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                69.6420(10)
_cell_angle_beta                 75.4480(10)
_cell_angle_gamma                67.0320(10)
_cell_formula_units_Z            4
_cell_length_a                   8.1818(11)
_cell_length_b                   9.7103(13)
_cell_length_c                   13.9435(19)
_cell_measurement_reflns_used    8169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.45
_cell_volume                     947.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004) and
<i>ChemBioDraw Ultra</i> (CambridgeSoft, 2009)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10801
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.77
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             432
_exptl_crystal_size_max          1.13
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.3823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4103
_reflns_number_total             4428
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            lr2100.cif
_cod_data_source_block           I
_cod_database_code               2237954
_cod_database_fobs_code          2237954