data_2002969
_journal_name_full     'Acta Crystallographica'
_journal_year         1995
_journal_volume       C51
_journal_page_first   107
_journal_page_last    109
_publ_section_title
;
 7-Dimethylaminocyclopenta[c]coumarin, In Two Polymorphic Forms
;
loop_
_publ_author_name
'Jerry P. Jasinski'
'Richard C. Woudenberg'
_chemical_formula_moiety    	'C14 H15 N1 O2'
_chemical_formula_sum    	'C14 H15 N1 O2'
_chemical_formula_weight    	229.28
loop_
    _symmetry_equiv_pos_as_xyz
    '   +x,   +y,   +z'
    '1/2+x,1/2-y,   -z'
    '   -x,1/2+y,1/2-z'
    '1/2-x,   -y,1/2+z'
    '   -x,   -y,   -z'
    '1/2-x,1/2+y,   +z'
    '   +x,1/2-y,1/2+z'
    '1/2+x,   +y,1/2-z'
_symmetry_space_group_name_H-M    	'P b c a '
_cell_length_a    	21.937(8)
_cell_length_b    	15.327(3)
_cell_length_c    	6.924(1)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2328(2)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	1.308
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	20
_cell_measurement_theta_min    	10.6
_cell_measurement_theta_max    	16.9
_exptl_absorpt_coefficient_mu    	0.082
_cell_measurement_temperature    	296
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.800
_exptl_crystal_size_mid    	0.700
_exptl_crystal_size_min    	0.400
_exptl_crystal_colour    	'clear yellow'
;PROCESS TEXSAN (Molecular Structure Corporation, 1985)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    O1 .08244(8) .0582(1) .1897(3) 3.9(1)
    O11 .1810(1) .0276(2) .1876(3) 5.8(1)
    N15 -.1296(1) .1185(2) .2422(4) 4.7(1)
    C2 .1393(1) .0603(2) .1008(4) 3.9(3)
    C3 .1420(1) .1024(2) -.0832(4) 3.5(1)
    C4 .0922(1) .1375(2) -.1654(4) 3.2(1)
    C5 -.0200(1) .1692(2) -.1443(5) 3.7(2)
    C6 -.0737(1) .1645(2) -.0420(5) 3.9(2)
    C7 -.0763(1) .1235(2) .1393(4) 3.5(1)
    C8 -.0217(1) .0886(2) .2136(5) 3.5(1)
    C9 .0309(1) .0939(2) .1071(4) 3.1(1)
    C10 .0338(1) .1340(2) -.0738(4) 3.1(1)
    C12 .1988(2) .1166(3) -.1989(5) 4.7(2)
    C13 .1757(2) .1675(4) -.3748(7) 6.0(2)
    C14 .1074(2) .1794(3) -.3546(6) 5.1(2)
    C16 -.1857(2) .1514(4) .1609(8) 6.0(2)
    C17 -.1308(2) .0832(3) .4343(6) 5.4(2)
    H5 -.019(7) .198(2) -.261(4) 3.7(7)
    H6 -.109(1) .190(3) -.094(4) 3.3(6)
    H8 -.023(1) .060(2) .336(4) 3.5(6)
    H12A .216(1) .062(2) -.238(4) 4.6(7)
    H12B .229(2) .159(2) -.126(5) 8(1)
    H13A .184(2) .142(3) -.488(8) 12(1)
    H13B .196(2) .216(3) -.389(6) 10(1)
    H14A .080(2) .165(3) -.456(6) 9(1)
    H14B .097(1) .235(3) -.352(5) 6(1)
    H16A -.183(2) .209(3) .145(6) 9(1)
    H16B -.190(2) .127(3) .030(7) 10(1)
    H16C -.218(2) .137(2) .253(6) 8(1)
    H17A -.176(2) .081(3) .475(7) 12(1)
    H17B -.118(2) .026(3) .434(6) 8(1)
    H17C -.111(3) .115(5) .52(1) 16(1)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    O1 0.042(1) 0.010(1) -0.004(1) 0.062(1) 0.010(1) 0.045(1)
    O11 0.046(1) 0.024(1) -0.009(1) 0.109(2) 0.019(1) 0.065(2)
    N15 0.043(2) 0.002(1) 0.004(1) 0.078(2) 0.007(2) 0.057(2)
    C2 0.048(2) 0.010(2) -0.008(2) 0.053(2) -0.000(2) 0.046(2)
    C3 0.042(2) 0.005(1) 0.002(1) 0.047(2) -0.005(2) 0.044(2)
    C4 0.042(2) 0.001(1) 0.000(1) 0.039(2) -0.002(1) 0.039(2)
    C5 0.047(2) 0.003(2) -0.007(2) 0.050(2) 0.007(2) 0.043(2)
    C6 0.040(2) 0.008(2) -0.010(2) 0.056(2) 0.004(2) 0.052(2)
    C7 0.041(2) -0.001(1) -0.001(1) 0.046(2) -0.006(2) 0.046(2)
    C8 0.046(2) -0.003(1) -0.003(1) 0.045(2) 0.004(2) 0.041(2)
    C9 0.040(2) 0.003(1) -0.006(1) 0.037(2) -0.001(1) 0.039(2)
    C10 0.043(2) 0.002(1) -0.005(1) 0.038(2) -0.002(1) 0.036(2)
    C12 0.048(2) 0.009(2) 0.004(2) 0.069(3) -0.002(2) 0.064(2)
    C13 0.061(2) 0.001(2) 0.017(2) 0.096(3) 0.021(3) 0.072(3)
    C14 0.060(2) 0.010(2) 0.010(2) 0.071(3) 0.021(2) 0.061(3)
    C16 0.042(2) 0.009(1) 0.007(2) 0.100(4) 0.007(3) 0.087(3)
    C17 0.059(1) -0.001(1) 0.014(2) 0.087(3) 0.009(2) 0.061(3)