1-Cyanomethyl-6,7,8-trioxabicyclo[3.2.1]octane
Tzou, J.-R.; Huang, A.; Fleming, F. F.; Norman, R. E.; Chang, S.-C.; Acta Crystallographica Section C 52 (1996) 1012–1014; doi:10.1107/S0108270195014004

data_2004694
_publ_contact_author
;
Richard E. Norman
Department of Chemistry and Biochemistry
Duquesne University
Pittsburgh, PA 15282  USA
;
_publ_section_title
;
 1-Cyanomethyl-6,7,8-trioxabicyclo[3.2.1]octane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1012
_journal_page_last               1014
_journal_paper_doi               10.1107/S0108270195014004
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C7 H9 N O3'
_chemical_formula_sum            'C7 H9 N O3'
_chemical_formula_weight         155.15
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.473(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8867(8)
_cell_length_b                   7.023(1)
_cell_length_c                   17.9952(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      23.05
_cell_measurement_theta_min      20.06
_cell_volume                     743.27(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2028
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.265
_diffrn_standards_decay_%        -9.41
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type
'\y scans (TEXSAN; Molecular Structure Corporation, 1992)'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       rhomboids
_exptl_crystal_F_000             328.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.913
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1095
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0370
_refine_ls_shift/esd_max         0.0072
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;calc w = 4F^2^/[\s^2^(F^2^)]
[\s^2^(F^2^) = S^2^(C+R^2^B)+(0.040F^2^)^2^/Lp^2^], where S = scan rate, C =
totalintegrated peak count, R = ratio of scan to background counting times,
B = total background count, Lp = Lorentz-polariztion factor
;
_refine_ls_wR_factor_obs         0.0424
_reflns_number_observed          1095
_reflns_number_total             1853
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            bk1178.cif
_cod_data_source_block           Ozo
_cod_original_cell_volume        743.20(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004694