#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003601
loop_
_publ_author_name
'Steiner, T.'
_publ_section_title
;
 N-(Propargyloxy)phthalimide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1135
_journal_page_last               1136
_journal_paper_doi               10.1107/S0108270194012941
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C11 H7 N O3'
_chemical_formula_weight         201.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976)'
_cell_angle_alpha                90
_cell_angle_beta                 116.22(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.838(4)
_cell_length_b                   15.318(4)
_cell_length_c                   8.840(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      33.6
_cell_measurement_theta_min      10.8
_cell_volume                     952.1(8)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1584
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.83
_exptl_absorpt_correction_T_max  1.21
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.00
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1008
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.13
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1008
_reflns_number_total             1368
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            se1071.cif
_cod_data_source_block           se1071a
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C11 H7 N1 O3'
_cod_database_code               2003601
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,z
-x,-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N .1455(5) .1898(2) .3249(5) .040(4)
O1 .2674(5) .0699(2) .2475(4) .056(4)
O2 .0816(5) .2931(2) .4840(4) .049(4)
O3 .1637(4) .2473(2) .2122(4) .047(3)
C1 .2202(6) .1055(3) .3444(6) .039(5)
C2 .2224(6) .0749(3) .5053(6) .036(4)
C3 .2693(7) -.0054(3) .5817(7) .047(5)
C4 .2518(8) -.0152(4) .7314(8) .056(6)
C5 .1899(8) .0505(4) .7986(7) .055(6)
C6 .1411(7) .1311(3) .7207(6) .046(5)
C7 .1610(6) .1419(3) .5734(6) .036(4)
C8 .1224(6) .2200(3) .4645(6) .036(5)
C9 -.0246(7) .2673(3) .0738(6) .045(5)
C10 -.1197(7) .1907(4) -.0201(6) .048(5)
C11 -.2025(10) .1305(4) -.1008(8) .066(7)
H3 .319(6) -.053(3) .535(5) .063(9)
H4 .282(7) -.063(4) .787(6) .087(9)
H5 .162(6) .036(4) .901(6) .086(9)
H6 .070(6) .184(3) .769(5) .072(9)
H91 .012(6) .304(4) -.009(6) .085(9)
H92 -.124(5) .288(3) .119(5) .044(8)
H11 -.249(7) .087(4) -.160(6) .114(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 N C8 114.0(4) yes
C1 N O3 120.4(4) yes
C8 N O3 121.2(4) yes
C9 O3 N 110.2(4) yes
C10 C9 O3 112.5(4) yes
C9 C10 C11 177.3(6) yes
N C1 O1 125.1(5) no
C2 C1 O1 131.2(5) no
C2 C1 N 103.7(4) no
C1 C2 C3 129.7(5) no
C1 C2 C7 108.9(4) no
C3 C2 C7 121.4(5) no
C2 C3 C4 116.4(5) no
C3 C4 C5 122.5(6) no
C4 C5 C6 121.0(6) no
C5 C6 C7 116.9(5) no
C2 C7 C6 121.8(4) no
C2 C7 C8 109.1(4) no
C6 C7 C8 129.1(4) no
C7 C8 O2 130.8(5) no
C7 C8 N 103.7(4) no
N C8 O2 125.5(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C1 1.397(6) yes
N C8 1.403(7) yes
N O3 1.383(6) yes
O1 C1 1.204(7) yes
O2 C8 1.198(6) yes
O3 C9 1.475(5) yes
C9 C10 1.440(7) yes
C10 C11 1.171(8) yes
C1 C2 1.490(8) yes
C2 C3 1.373(7) no
C2 C7 1.379(7) no
C3 C4 1.398(10) no
C4 C5 1.361(10) no
C5 C6 1.383(8) no
C6 C7 1.388(8) no
C7 C8 1.481(7) no
C3 H3 1.00(5) no
C4 H4 .85(5) no
C5 H5 1.05(6) no
C6 H6 1.16(5) no
C9 H91 1.06(6) no
C9 H92 1.07(5) no
C11 H11 .83(6) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O3 N C8 O2 14.5(7) yes
O3 N C1 O1 -16.3(8) yes
C1 N O3 C9 114.1(5) yes
C8 N O3 C9 -90.8(5) yes
N O3 C9 C10 -60.5(5) yes
C1 N C8 O2 171.5(5) no
C1 N C8 C7 -8.6(5) no
O3 N C8 C7 -165.2(4) no
O3 N C1 C2 164.3(4) no
C8 N C1 O1 -173.0(5) no
C8 N C1 C2 7.5(5) no
O1 C1 C2 C3 -4.4(10) no
N C1 C2 C3 175.1(5) no
O1 C1 C2 C7 177.5(6) no
N C1 C2 C7 -3.1(5) no
C1 C2 C7 C8 -2.0(6) no
C1 C2 C7 C6 177.4(5) no
C1 C2 C3 C4 -178.1(5) no
C3 C2 C7 C8 179.7(5) no
C3 C2 C7 C6 -1.0(8) no
C7 C2 C3 C4 -0.1(8) no
C2 C3 C4 C5 0.6(9) no
C3 C4 C5 C6 -0.1(10) no
C4 C5 C6 C7 -1.0(9) no
C5 C6 C7 C2 1.5(8) no
C5 C6 C7 C8 -179.3(5) no
C2 C7 C8 O2 -173.5(5) no
C2 C7 C8 N 6.2(5) no
C6 C7 C8 O2 7.2(9) no
C6 C7 C8 N -173.1(5) no
