#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003601
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1135
_journal_page_last    	1136
_publ_section_title
;
N-(Propargyloxy)phthalimide
;
_chemical_formula_sum    	'C11 H7 N1 O3'
_chemical_formula_weight    	201.8
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
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'
_cell_length_a    	7.838(4)
_cell_length_b    	15.318(4)
_cell_length_c    	8.840(4)
_cell_angle_alpha    	90
_cell_angle_beta    	116.22(4)
_cell_angle_gamma    	90
_cell_volume    	952.1(8)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.40
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'CuK\a'
_diffrn_radiation_wavelength    	1.54184
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10.8
_cell_measurement_theta_max    	33.6
_exptl_absorpt_coefficient_mu    	0.83
_cell_measurement_temperature    	295
_exptl_crystal_description    	'Plate'
_exptl_crystal_size_max    	0.5
_exptl_crystal_size_mid    	0.4
_exptl_crystal_size_min    	0.04
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type
; empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_absorpt_correction_T_min    	0.82
_exptl_absorpt_correction_T_max    	1.21
_diffrn_reflns_number    	1584
_reflns_number_total    	1368
_reflns_number_observed    	1008
_reflns_observed_criterion    	F>3\s(F)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	120
_diffrn_reflns_limit_h_min    	-8
_diffrn_reflns_limit_h_max    	8
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	17
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	1.4
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.049
_refine_ls_wR_factor_obs    	0.049
_refine_ls_goodness_of_fit_obs    	1.00
_refine_ls_number_reflns    	1008
_refine_ls_number_parameters    	164
_refine_ls_hydrogen_treatment    	'H atoms refined isotropically'
_refine_ls_weighting_scheme    	'unit'
_refine_ls_shift/esd_max    	0.13
_refine_diff_density_max    	0.21
_refine_diff_density_min    	-0.23
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELX76 (Sheldrick, 1976)'
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)