Ethyl 9-adeninylacetate at 122 K
Flensburg, Claus; Egholm, Michael; Acta Crystallographica Section C 50 (1994) 1480–1482; doi:10.1107/S010827019400541X

data_2010010
_publ_section_title
;
 Ethyl 9-adeninylacetate at 122 K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1480
_journal_page_last               1482
_journal_paper_doi               10.1107/S010827019400541X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C9 H11 N5 O2'
_chemical_formula_sum            'C9 H11 N5 O2'
_chemical_formula_weight         221.23
_chemical_melting_point          227
_chemical_name_common            'Ethyl adenin-9-ylacetate'
_chemical_name_systematic
;
Ethyl 9-(6-amino-(imidazo[5,4-d]pyrimidine))-acetate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4943(15)
_cell_length_b                   12.2427(7)
_cell_length_c                   8.5428(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122(2)
_cell_measurement_theta_max      46.16
_cell_measurement_theta_min      38.99
_cell_volume                     2038.8(2)
_computing_cell_refinement       'Enraf Nonius CAD4 software'
_computing_data_collection       'Enraf Nonius CAD4 software'
_computing_data_reduction        'DREADD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      122(2)
_diffrn_measurement_device       'CAD4 diffractometer'
_diffrn_measurement_method       'Profile data from \w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6102
_diffrn_reflns_theta_max         74.85
_diffrn_reflns_theta_min         4.54
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.30(4)
_refine_diff_density_min         -0.26(4)
_refine_ls_extinction_coef       'x = 0.0066(3)'
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1+0.001xF~c~^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_obs          0.0318
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0362P)^2^+1.0198P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_reflns_number_observed          1978
_reflns_number_total             2105
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1182.cif
_cod_data_source_block           FH226
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_database_code               2010010