(3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone
Lough, Alan J.; Nagireddy, Jaipal R.; Tam, William; Acta Crystallographica Section E 70 (2014) o543–; doi:10.1107/S1600536814007740

data_2239329
_publ_section_title
;
 (3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone
;
_journal_coeditor_code           IS5350
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o543
_journal_paper_doi               10.1107/S1600536814007740
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C14 H14 N2 O3'
_chemical_formula_moiety         'C14 H14 N2 O3'
_chemical_formula_sum            'C14 H14 N2 O3'
_chemical_formula_weight         258.27
_chemical_name_common
;
5-Methyl-8-(1-phenylethenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.0^2,6^]dec-4-ene
;
_chemical_name_systematic
;
(3-Methyl-3a,4,7,7a-tetrahydro-5<i>H</i>-4,7-\
methanoisoxazolo[4,5-<i>d</i>][1,2]oxazin-5-yl)(phenyl)methanone
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5030(18)
_cell_length_b                   10.2912(16)
_cell_length_c                   25.347(5)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.68
_cell_volume                     2478.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12134
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         1.607
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       needle
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0436P)^2^+0.7731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                2145
_reflns_number_total             2854
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5350sup1.cif
_cod_data_source_block           I
_cod_database_code               2239329
_cod_database_fobs_code          2239329
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              21201
_shelx_res_checksum              31460
_shelxl_version_number           2.013