<i>N</i>-Crotylphthalimide
Flores-Alamo, Marcos; Romero-Quiroz, María del Carmen; Morgado, Jorge; Acta Crystallographica Section E 66 (2010) o3209–; doi:10.1107/S1600536810046039

data_2228417
_publ_section_title
;
 <i>N</i>-Crotylphthalimide
;
_journal_coeditor_code           IS2623
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3209
_journal_paper_doi               10.1107/S1600536810046039
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H11 N1 O2'
_chemical_formula_moiety         'C12 H11 N1 O2'
_chemical_formula_sum            'C12 H11 N O2'
_chemical_formula_weight         201.22
_chemical_name_common
;
<i>N</i>-Crotylphthalimide
;
_chemical_name_systematic
;
2-[(<i>E</i>)-but-2-en-1-yl]isoindoline-1,3-dione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.431(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1880(4)
_cell_length_b                   12.0830(5)
_cell_length_c                   10.8080(5)
_cell_measurement_reflns_used    4695
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25.9992
_cell_measurement_theta_min      3.844
_cell_volume                     1002.03(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction (2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction 2009)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction Gemini Atlas CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7022
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.2040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1669
_reflns_number_total             1959
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2623.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C12 H11 N1 O2'
_cod_database_code               2228417
_cod_database_fobs_code          2228417