#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004915.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_2004915
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1277
_journal_page_last     1280
_publ_section_title
;
Pyrrolo-Annellated Carbazoles as Potential Antitumour-Active Compounds:
Dimethyl 4-Methoxy-9-methyl-9H-carbazole-1,2-dicarboxylate and
5-Hydroxy-2-phenyl-10-methyl-1,2,3,10-tetrahydropyrrolo[3,4-a]carbazole-1,3-
dione
;
_chemical_formula_iupac     'C21 H14 N2 O3, CH4 O'
_chemical_formula_sum     'C22 H18 N2 O4'
_chemical_formula_structural     'C21 H14 N2 O3, CH4 O'
_chemical_formula_weight     374.38
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
_symmetry_space_group_name_H-M     'P c a 21'
_cell_length_a     22.028(2)
_cell_length_b     11.6980(10)
_cell_length_c     7.0116(3)
_cell_angle_alpha     90.00
_cell_angle_beta     90.00
_cell_angle_gamma     90.00
_cell_volume     1806.8(2)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.376
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 1  .2668(2)  .6717(3)  .1634(6)  .0502(10)
N2 1  .32849(14)  .6482(3)  .1852(5)  .0507(8)
C3 1  .3383(2)  .5302(3)  .2154(6)  .0475(9)
C3A 1  .2777(2)  .4765(3)  .2183(6)  .0454(8)
C3B 1  .2556(2)  .3651(3)  .2452(6)  .0455(8)
N4 1  .2844(2)  .2621(3)  .2776(5)  .0520(8)
C4A 1  .2396(2)  .1783(3)  .2976(6)  .0535(10)
C5 1  .2477(3)  .0608(4)  .3339(8)  .0675(13)
H5 1  .2918(3)  .0205(4)  .3540(8)  .095(18)
C6 1  .1962(3)  -.0027(4)  .3484(8)  .0739(14)
H6 1  .1940(3)  -.0781(4)  .3829(8)  .12(2)
C7 1  .1386(3)  .0414(4)  .3276(8)  .0714(14)
H7 1  .1015(3)  -.0188(4)  .3321(8)  .11(2)
C8 1  .1304(2)  .1577(4)  .2905(7)  .0606(11)
H8 1  .0881(2)  .1992(4)  .3030(7)  .050(11)
C8A 1  .1824(2)  .2259(4)  .2770(6)  .0498(9)
C8B 1  .1920(2)  .3466(3)  .2445(6)  .0452(9)
C9 1  .1506(2)  .4355(3)  .2138(6)  .0465(9)
C10 1  .1727(2)  .5459(3)  .1854(6)  .0473(9)
H10 1  .1401(2)  .5990(3)  .1750(6)  .066(13)
C10A 1  .2344(2)  .5621(3)  .1884(5)  .0433(8)
C11 1  .3752(2)  .7327(4)  .1871(7)  .0535(10)
C12 1  .3695(2)  .8239(4)  .3129(7)  .0612(12)
H12 1  .3317(2)  .8396(4)  .4251(7)  .075(15)
C13 1  .4146(2)  .9069(4)  .3151(10)  .0754(15)
H13 1  .4087(2)  .9778(4)  .4293(10)  .096(19)
C14 1  .4645(2)  .8986(5)  .1988(11)  .080(2)
H14 1  .4978(2)  .9598(5)  .2158(11)  .056(11)
C15 1  .4701(2)  .8080(6)  .0764(10)  .080(2)
H15 1  .5075(2)  .7798(6)  .0069(10)  .091(19)
C16 1  .4247(2)  .7236(5)  .0704(8)  .0683(13)
H16 1  .4279(2)  .6627(5)  -.0253(8)  .12(3)
C17 1  .3487(2)  .2391(4)  .2805(7)  .0600(11)
H17A 1  .3627(3)  .226(3)    .1527(8)  .080
H17B 1  .3564(2)  .1723(16)  .356(4)    .080
H17C 1  .3697(2)  .3033(12)  .334(4)    .080
O1 1  .24569(14)  .7646(2)  .1270(6)  .0657(9)
O2 1  .38806(12)  .4896(2)  .2365(5)  .0627(8)
O3 1  .09157(12)  .4080(3)  .2115(5)  .0633(8)
H3O 1  .05855(12)  .4603(3)  .1898(5)  .13(2)
O4M 1  .01008(14)  .5736(3)  .1898(8)  .0895(13)
H4OM 1  -.03493(14)  .5391(3)  .2152(8)  .087(16)
C1M 1  .0079(3)  .6676(5)  .0694(9)  .085(2)
H1MA 1  -.0332(4)  .695(2)    .060(4)    .100
H1MB 1  .0222(16)  .6461(9)  -.0549(17)  .100
H1MC 1  .0332(13)  .7273(12)  .120(3)    .100